ContaminantDB: Ambenonium chloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:36:58 UTC

Update Date

2016-11-09 01:15:25 UTC

Accession Number

CHEM016557

Identification

Common Name

Ambenonium chloride

Class

Small Molecule

Description

A symmetrical oxalamide-based bis-quaternary ammonium salt having ethyl and 2-chlorobenzyl groups attached to the nitrogens.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Oxalylbis(iminoethylene))bis((O-chlorobenzyl)diethylammonium) dichloride	ChEBI
Ambenonii chloridum	ChEBI
Ambenonium dichloride	ChEBI
Ambestigmin chloride	ChEBI
Chlorure d'ambenonium	ChEBI
Cloruro de ambenonio	ChEBI
N,N'-bis(2-diethylaminoethyl)oxamide bis(2-chlorobenzyl chloride)	ChEBI
Mytelase	Kegg
Chloride, ambenonium	MeSH
Sanofi winthrop brand OF ambenonium chloride	MeSH
Ambenonium chloride	MeSH

Chemical Formula

C₂₈H₄₂Cl₄N₄O₂

Average Molecular Mass

608.470 g/mol

Monoisotopic Mass

606.206 g/mol

CAS Registry Number

115-79-7

IUPAC Name

N,N'-bis(2-{[(2-chlorophenyl)methyl]diethylazaniumyl}ethyl)ethanedicarboximidate dihydrochloride

Traditional Name

N,N'-bis(2-{[(2-chlorophenyl)methyl]diethylammonio}ethyl)ethanedicarboximidate dihydrochloride

SMILES

Cl.Cl.CC[N+](CC)(CCN=C([O-])C([O-])=NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C28H40Cl2N4O2.2ClH/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30;;/h9-16H,5-8,17-22H2,1-4H3;2*1H

InChI Key

DXUUXWKFVDVHIK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Benzylamine
Phenylmethylamine
Aralkylamine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxamide group
Secondary carboxylic acid amide
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic zwitterion
Organic salt
Organic chloride salt
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organic chloride salt (CHEBI:2628 )
quaternary ammonium salt (CHEBI:2628 )

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	2.5e-06 g/L	ALOGPS
logP	3.03	ALOGPS
logP	-2	ChemAxon
logS	-8.4	ALOGPS
pKa (Strongest Acidic)	5.52	ChemAxon
pKa (Strongest Basic)	0.63	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	70.84 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	195.72 m³·mol⁻¹	ChemAxon
Polarizability	58.84 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

DBSALT001309

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

Ambenonium chloride

Chemspider ID

Not Available

ChEBI ID

2628

PubChem Compound ID

8288

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

Ambenonium chloride (CHEM016557)

Structure for CHEM016557: Ambenonium chloride