CHEBI:59719 - demarcarium

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ChEBI Name demarcarium
ChEBI ID CHEBI:59719
Definition The bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C32H52N4O4
Net Charge +2
Average Mass 556.77970
Monoisotopic Mass 556.39776
InChI InChI=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
InChIKey RWZVPVOZTJJMNU-UHFFFAOYSA-N
SMILES CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C
ChEBI Ontology
Outgoing demarcarium (CHEBI:59719) is a carbamate ester (CHEBI:23003)
demarcarium (CHEBI:59719) is a quaternary ammonium ion (CHEBI:35267)
Incoming 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 Xrefs Databases
801 DrugCentral
LSM-5622 LINCS
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Registry Numbers Types Sources
3789785 Beilstein Registry Number Beilstein
3789785 Reaxys Registry Number Reaxys
Last Modified
22 February 2017