ContaminantDB: Diponium bromide

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:42:08 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020017

Identification

Common Name

Diponium bromide

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dipenine bromide	Kegg
Unospaston	MeSH
Diponium	MeSH
Diponium iodide	MeSH
Triethyl(2-hydroxyethyl)ammonium bromide dicyclopentyl acetate	MeSH
Diponium bromide	MeSH

Chemical Formula

C₂₀H₃₈BrNO₂

Average Molecular Mass

404.433 g/mol

Monoisotopic Mass

403.209 g/mol

CAS Registry Number

2001-81-2

IUPAC Name

{2-[(2,2-dicyclopentylacetyl)oxy]ethyl}triethylazanium bromide

Traditional Name

{2-[(2,2-dicyclopentylacetyl)oxy]ethyl}triethylazanium bromide

SMILES

[Br-].CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1

InChI Identifier

InChI=1S/C20H38NO2.BrH/c1-4-21(5-2,6-3)15-16-23-20(22)19(17-11-7-8-12-17)18-13-9-10-14-18;/h17-19H,4-16H2,1-3H3;1H/q+1;/p-1

InChI Key

ADZXDFALMZGPTN-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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic bromide salt
Organic salt
Organooxygen compound
Carbonyl group
Amine
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic 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	3.4e-05 g/L	ALOGPS
logP	2.16	ALOGPS
logP	0.41	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	107.89 m³·mol⁻¹	ChemAxon
Polarizability	40.2 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0zi0-0940500000-470ae8d5d144c9ca25ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7i-1951000000-bae874411bc9429c3bef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-5900000000-1cf2723df243f002cc32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0590600000-596c19a467962bdc1657	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ke9-0591000000-e206db2ec1275ae3cbe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f8a-1950000000-d5730998785f046d4f44	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

71809

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

Diponium bromide (CHEM020017)

Structure for CHEM020017: Diponium bromide