ContaminantDB: 1-Propanaminium, N,N,N-tripropyl-, bromide

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:28:21 UTC

Update Date

2016-11-09 01:14:16 UTC

Accession Number

CHEM010801

Identification

Common Name

1-Propanaminium, N,N,N-tripropyl-, bromide

Class

Small Molecule

Description

A quarternary ammonium bromide salt in which the cation has four propyl substituents around the central nitrogen.

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N,N-Tripropyl-1-propanaminium bromide	ChEBI
N,N,N-Tripropyl-1-propanaminium bromide (1:1)	ChEBI
Tetra-N-propylammonium bromide	ChEBI

Chemical Formula

C₁₂H₂₈BrN

Average Molecular Mass

266.267 g/mol

Monoisotopic Mass

265.141 g/mol

CAS Registry Number

1941-30-6

IUPAC Name

tetrapropylazanium bromide

Traditional Name

tetrapropylammonium bromide

SMILES

[Br-].CCC[N+](CCC)(CCC)CCC

InChI Identifier

InChI=1S/C12H28N.BrH/c1-5-9-13(10-6-2,11-7-3)12-8-4;/h5-12H2,1-4H3;1H/q+1;/p-1

InChI Key

BGQMOFGZRJUORO-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 bromide salt
Organic salt
Amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

quaternary ammonium salt (CHEBI:55318 )
bromide salt (CHEBI:55318 )

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	0.00012 g/L	ALOGPS
logP	-0.68	ALOGPS
logP	-0.45	ChemAxon
logS	-6.3	ALOGPS
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	72.99 m³·mol⁻¹	ChemAxon
Polarizability	25.42 Å³	ChemAxon
Number of Rings	0	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	splash10-014i-0090000000-574e1c474a881ea4a002	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0190000000-b7419110e66bd0f7ab2b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-7390000000-40fa8af1942132b6e148	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-6db44e9e1f8002b65ced	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03k9-0090000000-cb5b4fb5cbcd4b152016	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00gi-0910000000-2b5684b7cae1adb12e8f	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

55318

PubChem Compound ID

74745

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21591705

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=6196640

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=9101237

1-Propanaminium, N,N,N-tripropyl-, bromide (CHEM010801)

Structure for CHEM010801: 1-Propanaminium, N,N,N-tripropyl-, bromide