NAV

Dodecyltrimethylammonium

Identification

Generic Name
Dodecyltrimethylammonium
DrugBank Accession Number
DB02779
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 228.4372
Monoisotopic: 228.269125093
Chemical Formula
C15H34N
Synonyms
  • Dodecane-trimethylamine
  • Dodecyl-trimethyl-azanium
  • Dodecyltrimethylammonium ion
  • laurtrimonium
  • laurtrimonium cation
  • laurtrimonium ion
  • n-Dodecyltrimethylammonium
  • N,N,N-Trimethyl-1-dodecanaminium
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UTyrosine-protein phosphatase non-receptor type 11Not AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

Drug product information from 10+ global regions
Our datasets provide approved product information including:
dosage, form, labeller, route of administration, and marketing period.
Access now
Access drug product information from over 10 global regions.
Access now
Product Ingredients
IngredientUNIICASInChI Key
laurtrimonium bromide6IC8NZ97S21119-94-4Not applicable

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Quaternary ammonium salts
Direct Parent
Tetraalkylammonium salts
Alternative Parents
Organopnictogen compounds / Organic salts / Hydrocarbon derivatives / Amines / Organic cations
Substituents
Aliphatic acyclic compound / Amine / Hydrocarbon derivative / Organic cation / Organic salt / Organopnictogen compound / Tetraalkylammonium salt
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
quaternary ammonium ion (CHEBI:41378)
Affected organisms
Not Available

Chemical Identifiers

UNII
GT3793XV5S
CAS number
10182-91-9
InChI Key
VICYBMUVWHJEFT-UHFFFAOYSA-N
InChI
InChI=1S/C15H34N/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4/h5-15H2,1-4H3/q+1
IUPAC Name
dodecyltrimethylazanium
SMILES
CCCCCCCCCCCC[N+](C)(C)C

References

General References
Not Available
PubChem Compound
8153
PubChem Substance
46506419
ChemSpider
7861
BindingDB
50060599
ChEBI
41378
ChEMBL
CHEMBL1180004
ZINC
ZINC000001673414
PharmGKB
PA451988
PDBe Ligand
CAT
PDB Entries
2shp / 4ib7 / 4ib9 / 6he6

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
2Unknown StatusTreatmentLocal Anaesthesia therapy / Wounds Injuries1

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.17e-05 mg/mLALOGPS
logP1.26ALOGPS
logP0.91Chemaxon
logS-7.4ALOGPS
Physiological Charge1Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity86.58 m3·mol-1Chemaxon
Polarizability32.51 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.8956
Blood Brain Barrier+0.9693
Caco-2 permeable+0.7014
P-glycoprotein substrateNon-substrate0.5098
P-glycoprotein inhibitor INon-inhibitor0.9556
P-glycoprotein inhibitor IINon-inhibitor0.7862
Renal organic cation transporterNon-inhibitor0.6184
CYP450 2C9 substrateNon-substrate0.8557
CYP450 2D6 substrateNon-substrate0.6596
CYP450 3A4 substrateSubstrate0.5059
CYP450 1A2 substrateNon-inhibitor0.8243
CYP450 2C9 inhibitorNon-inhibitor0.947
CYP450 2D6 inhibitorNon-inhibitor0.9149
CYP450 2C19 inhibitorNon-inhibitor0.9266
CYP450 3A4 inhibitorNon-inhibitor0.9831
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9722
Ames testNon AMES toxic0.9617
CarcinogenicityCarcinogens 0.7243
BiodegradationReady biodegradable0.8286
Rat acute toxicity2.8455 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8233
hERG inhibition (predictor II)Non-inhibitor0.5139
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-8900000000-94642fbc38179546fd05
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.66382
predicted
DeepCCS 1.0 (2019)
[M+H]+163.52821
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.76872
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Tyrosine-protein phosphatase non-receptor type 11
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sh3/sh2 adaptor activity
Specific Function
Acts downstream of various receptor and cytoplasmic protein tyrosine kinases to participate in the signal transduction from the cell surface to the nucleus. Dephosphorylates ROCK2 at Tyr-722 result...
Gene Name
PTPN11
Uniprot ID
Q06124
Uniprot Name
Tyrosine-protein phosphatase non-receptor type 11
Molecular Weight
68436.0 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at December 13, 2022 10:46