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CHEBI:59719 - demarcarium

ChEBI IDCHEBI:59719
ChEBI Namedemarcarium
Stars
DefinitionThe bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane.
Last Modified22 February 2017
SubmitterGareth Owen
DownloadsMolfile
FormulaC32H52N4O4
Net Charge+2
Average Mass556.792
Monoisotopic Mass556.39776
SMILESCN(CCCCCCCCCCN(C)C(=O)Oc1cccc([N+](C)(C)C)c1)C(=O)Oc1cccc([N+](C)(C)C)c1
InChIInChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2
InChIKeyRWZVPVOZTJJMNU-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
demarcarium (CHEBI:59719) is a carbamate ester (CHEBI:23003)
demarcarium (CHEBI:59719) is a quaternary ammonium ion (CHEBI:35267)
Incoming Relation(s)
demecarium bromide (CHEBI:4391) has part demarcarium (CHEBI:59719)
IUPAC Name 
3,3'-{decane-1,10-diylbis[(methylcarbamoyl)oxy]}bis(N,N,N-trimethylanilinium)
Manual XrefsDatabases
LSM-5622LINCS
801DrugCentral
Registry NumbersSources
Reaxys:3789785Reaxys