Molecule ID: 656602

IUPAC Name: [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;bromide

Description: The molecule is the organic bromide salt of flutropium. It is used in Japan for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an antispasmodic drug and an anti-asthmatic drug. It contains a flutropium.

SMILES: C[N+]1(CCF)[C@@H]2CC[C@H]1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]

SELFIES: [C][N+1][Branch1][Ring2][C][C][F][C@@H1][C][C][C@H1][Ring1][Branch2][C][C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2].[Br-1]

InChI: InChI=1S/C24H29FNO3.BrH/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,20-22,28H,12-17H2,1H3;1H/q+1;/p-1/t20-,21+,22?,26?;

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: nan