CHEBI:72706 - bedaquiline(2+)

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name bedaquiline(2+)
ChEBI ID CHEBI:72706
Definition An ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C32H33BrN2O2
Net Charge +2
Average Mass 557.52100
Monoisotopic Mass 556.17144
InChI InChI=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
InChIKey QUIJNHUBAXPXFS-XLJNKUFUSA-P
SMILES COc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12
ChEBI Ontology
Outgoing 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 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
Last Modified
07 March 2013