Bedaquiline

Molecule SVG Image

Properties Simple | Detailed

Formula C32H32BrN2O2
IUPAC Name (1r,2s)-1-(6-bromo-2-methoxy-7,8-dihydro-5h-quinolin-1-ium-4a,5,7,8-tetraid-3-yl)-4-(dimethylamino)-2-(6h-naphthalen-6-id-1-yl)-1-phenyl-butan-2-ol
Molecular Mass 556.513 g·mol−1
Heat of Formation 63.1 ± 16.7 kJ·mol−1
Dipole Moment 4.33 ± 1.08 D
Volume 611.97 Å 3
Surface Area 475.93 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 2.14 ± eV
Point Group Symmetry C1
Synonyms
  • (1r,2s)-1-(6-bromo-2-methoxy-3-quinolyl)-4-dimethylamino-2-(1-naphthyl)-1-phenyl-butan-2-ol
  • (1r,2s)-1-(6-bromo-2-methoxy-3-quinolyl)-4-dimethylamino-2-(1-naphthyl)-1-phenylbutan-2-ol
  • (1r,2s)-1-(6-bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol
  • (1r,2s)-1-(6-bromo-2-methoxy-quinolin-3-yl)-4-methyl-amino-2-naphthalen-1-yl-1-phenyl-butan-2-ol
  • (1r,2s)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenylbutan-2-ol
  • 1-(1r)-(6-bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-(2s)-(naphthalen-1-yl)-1-phenyl-butan-2-ol
  • 1-(6-bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol
  • 3-quinolineethanol, 6-bromo-alpha-(2-(dimethylamino)ethyl)-2-methoxy-alpha-1-naphthalenyl-beta-phenyl-, (alphar,betas)-rel-
  • bromo-2-methoxy-quinolin-3-yl)-4-dimethylamino-2-naphthalen-1-yl-1-phenyl-butan-2-ol
  • r 207910
  • r-207910
  • r207910
  • tmc207
CAS Number(s)
  • 654653-93-7
InChIKey QUIJNHUBAXPXFS-XLJNKUFUSA-N
QR Code Generate QR Code
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C Br O N