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CHEBI:72706 - bedaquiline(2+)

ChEBI IDCHEBI:72706
ChEBI Namebedaquiline(2+)
Stars
DefinitionAn ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline.
Last Modified7 March 2013
SubmitterGareth Owen
DownloadsMolfile
FormulaC32H33BrN2O2
Net Charge+2
Average Mass557.532
Monoisotopic Mass556.17144
SMILESCOc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12
InChIInChI=1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/p+2/t30-,32-/m1/s1
InChIKeyQUIJNHUBAXPXFS-XLJNKUFUSA-P
ChEBI Ontology
Outgoing Relation(s)
bedaquiline(2+) (CHEBI:72706) is a ammonium ion derivative (CHEBI:35274)
bedaquiline(2+) (CHEBI:72706) is a organic cation (CHEBI:25697)
bedaquiline(2+) (CHEBI:72706) is conjugate acid of bedaquiline (CHEBI:72292)
Incoming Relation(s)
bedaquiline fumarate (CHEBI:72295) has part bedaquiline(2+) (CHEBI:72706)
bedaquiline (CHEBI:72292) is conjugate base of bedaquiline(2+) (CHEBI:72706)
IUPAC Name 
6-bromo-3-[(1R,2S)-4-(dimethylammonio)-2-hydroxy-2-(1-naphthyl)-1-phenylbutyl]-2-methoxyquinolinium