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CHEBI:31288 - Bisbentiamine

Default Structure
ChEBI IDCHEBI:31288
ChEBI NameBisbentiamine
Stars
Last Modified22 February 2017
DownloadsMolfile
FormulaC38H42N8O6S2
Net Charge0
Average Mass770.938
Monoisotopic Mass770.26687
SMILESC/C(=C(/CCOC(=O)c1ccccc1)SS/C(CCOC(=O)c1ccccc1)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
InChIInChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+
InChIKeyIWXAZSAGYJHXPX-BCEWYCLDSA-N
ChEBI Ontology
Outgoing Relation(s)
Bisbentiamine (CHEBI:31288) is a organic molecular entity (CHEBI:50860)
Synonym  Source
BisbentiamineKEGG COMPOUND
Manual XrefsDatabases
378DrugCentral
D01284KEGG DRUG
Registry NumbersSources
CAS:2667-89-2KEGG COMPOUND