ContaminantDB: Decamethonium

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:26:12 UTC

Update Date

2016-11-09 01:17:27 UTC

Accession Number

CHEM022265

Identification

Common Name

Decamethonium

Class

Small Molecule

Description

Decamethonium is used in anesthesia to cause paralysis. It is a short acting depolarizing muscle relaxant. It is similar to acetylcholine and acts as a partial agonist of the nicotinic acetylcholine receptor.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
DECAMETHONIUM ion	ChEBI
Decamethylenebis(trimethylammonium)	ChEBI
N,N,N,N',n',n'-hexamethyl-1,10-decanediaminium	ChEBI
Decamethonum	HMDB
(DM)BR2	HMDB
Decamethonium bromide	HMDB
Decamethonium dipricrate	HMDB
Decamethonium dihydroxide	HMDB
Decamethonium diiodide	HMDB
Decamethonium dibromide	HMDB
Decamethonium iodide	HMDB
Decamethylenebis(trimethylammonium)bromide	HMDB
Decamethonium dichloride	HMDB

Chemical Formula

C₁₆H₃₈N₂

Average Molecular Mass

258.486 g/mol

Monoisotopic Mass

258.303 g/mol

CAS Registry Number

156-74-1

IUPAC Name

trimethyl[10-(trimethylazaniumyl)decyl]azanium

Traditional Name

decamethonium

SMILES

C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

InChI Identifier

InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

InChI Key

MTCUAOILFDZKCO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as decamethonium compounds. These are quaternary ammonium compounds containing a trimethyl-(10-trimethylammoniodecyl)ammonium moiety.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Quaternary ammonium salts

Direct Parent

Decamethonium compounds

Alternative Parents

Substituents

Decamethonium
Tetraalkylammonium salt
Organopnictogen compound
Hydrocarbon derivative
Organic salt
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

quaternary ammonium ion (CHEBI:41934 )

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	7.0e-06 g/L	ALOGPS
logP	-2.8	ALOGPS
logP	-4.9	ChemAxon
logS	-7.7	ALOGPS
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	106.95 m³·mol⁻¹	ChemAxon
Polarizability	35.94 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum