ContaminantDB: Benzenaminium, 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 03:16:17 UTC

Update Date

2016-11-09 01:14:08 UTC

Accession Number

CHEM010085

Identification

Common Name

Benzenaminium, N,N,N-trimethyl-, chloride

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
X-TractElute	MeSH
Iodide OF phenyltrimethylammonium	MeSH
Phenyltrimethylammonium, tri(methyl-3(2)H)-labeled CPD	MeSH
Phenyltrimethylammonium chloride	MeSH
Phenyltrimethylammonium bromide	MeSH
Trimethylphenylammonium hydroxide	MeSH
Hydroxide OF phenyltrimethylammonium	MeSH
Trimethylphenylammonium iodide	MeSH
Phenyltrimethylammonium tribromide	MeSH
Trimethylanilinium	MeSH
Phenyltrimethylammonium tosylate	MeSH
Phenyltrimethylammonium	MeSH
Phenyltrimethylammonium benzenesulfonate	MeSH
Phenyltrimethylammonium acetate	MeSH
Trimethyl-D9-anilinium hydroxide	MeSH
Trimethylanilinium iodide	MeSH
NNN-Trimethylbenzenaminium	ChEMBL

Chemical Formula

C₉H₁₄ClN

Average Molecular Mass

171.670 g/mol

Monoisotopic Mass

171.081 g/mol

CAS Registry Number

138-24-9

IUPAC Name

N,N,N-trimethylanilinium chloride

Traditional Name

tetrabutylammonium tribromide chloride

SMILES

[Cl-].C[N+](C)(C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C9H14N.ClH/c1-10(2,3)9-7-5-4-6-8-9;/h4-8H,1-3H3;1H/q+1;/p-1

InChI Key

MQAYPFVXSPHGJM-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Quaternary ammonium salt
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic chloride salt
Organic salt
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0064 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-2	ChemAxon
logS	-4.4	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.68 m³·mol⁻¹	ChemAxon
Polarizability	16.41 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-65601c0690cfabaf71a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0900000000-449506db5867cec194c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0avj-7900000000-5364946ed299f6c8a1b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f68a2870a38adc3df9fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-6c40826a41286cceda29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0hb9-2900000000-7389430295b7267d49eb	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

67309

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

Benzenaminium, N,N,N-trimethyl-, chloride (CHEM010085)

Structure for CHEM010085: Benzenaminium, N,N,N-trimethyl-, chloride