Molecule ID: 71296191

IUPAC Name: [(3S,4R)-4-(6-bromo-2-methoxyquinolin-1-ium-3-yl)-3-hydroxy-3-naphthalen-1-yl-4-phenylbutyl]-dimethylazanium

Description: The molecule is an ammonium ion resulting from the protonation of both nitrogen atoms of bedaquiline. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a bedaquiline.

SMILES: COc1[nH+]c2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CC[NH+](C)C)c1cccc2ccccc12

SELFIES: [C][O][C][=NH1+1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@][Branch1][C][O][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]

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

Molecular Properties:
- Polar Surface Area: 48.0 Ų
- LogP: 7.4