ContaminantDB: 1-Dodecanaminium, N,N,N-trimethyl-, chloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:04:15 UTC

Update Date

2016-11-09 01:13:59 UTC

Accession Number

CHEM009399

Identification

Common Name

1-Dodecanaminium, N,N,N-trimethyl-, chloride

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dodecyltrimethylammonium sulfide (2:1)	MeSH
Lauryltrimethylammonium chloride	MeSH
Dodecyltrimethylammonium	MeSH
Dodecyltrimethylammonium sulfate (2:1)	MeSH
N-Dodecyl triethylammonium bromide	MeSH
C12TAC	MeSH
DoTAC compound	MeSH
Dodecyl trimethylammonium chloride	MeSH
Dodecyltrimethylammonium chloride	MeSH
N-Dodecyltrimethylammonium	MeSH
DTMACl CPD	MeSH
Dodecyltrimethylammonium thiomolybdate salt hydrate	MeSH
Dodecyltrimethylammonium bromide	MeSH
Dodecyltrimethylammonium chromate (2:1)	MeSH
Dodecyltrimethylammonium hydroxide	MeSH
Dodecyltrimethylammonium methyl sulfate salt	MeSH
C(12)TAC	MeSH
C12QAC	MeSH
Dodecyl trimethyl ammonium chloride	MeSH
Dodecyltrimethylammonium ethyl sulfate	MeSH
Dodecyltrimethylammonium iodide	MeSH
Dodecyltrimethylammonium perchlorate	MeSH
Dodecyltrimethylammonium maleate (2:1)	MeSH
1-Dodecanaminium, N,N,N-trimethyl-, bromide	MeSH
N,N,N-Trimethyl-1-dodecanaminium chloride	MeSH
Ammonium, dodecyltrimethyl-, chloride	MeSH
Ammonium, dodecyltrimethyl-,bromide	MeSH
Laurtrimonium	MeSH
Laurtrimonium bromide	MeSH
Laurtrimonium chloride	MeSH
Lauryl trimethyl ammonium chloride	MeSH
Lauryltrimethylammonium bromide	MeSH
Monolauryltrimethylammonium chloride	MeSH
N-Dodecyltrimethylammonium chloride	MeSH

Chemical Formula

C₁₅H₃₄ClN

Average Molecular Mass

263.890 g/mol

Monoisotopic Mass

263.238 g/mol

CAS Registry Number

112-00-5

IUPAC Name

dodecyltrimethylazanium chloride

Traditional Name

dodecyltrimethylammonium chloride

SMILES

[Cl-].CCCCCCCCCCCC[N+](C)(C)C

InChI Identifier

InChI=1S/C15H34N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16(2,3)4;/h5-15H2,1-4H3;1H/q+1;/p-1

InChI Key

DDXLVDQZPFLQMZ-UHFFFAOYSA-M

Chemical Taxonomy

Description

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

Substituents

Tetraalkylammonium salt
Organopnictogen compound
Hydrocarbon derivative
Organic chloride salt
Organic salt
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	0.27	ALOGPS
logP	0.91	ChemAxon
logS	-7.2	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	86.58 m³·mol⁻¹	ChemAxon
Polarizability	32.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0290000000-cbcf817145cef83dce5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-08fr-3930000000-726216c7278bf4bc780f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9300000000-24d32d5a21d5d7877d76	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-c2f250a81ee96f2fdf03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1090000000-0b742e05bc2f27d481ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pbi-3930000000-12d8c14683b5340aa11a	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

8152

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-Dodecanaminium, N,N,N-trimethyl-, chloride (CHEM009399)

Structure for CHEM009399: 1-Dodecanaminium, N,N,N-trimethyl-, chloride