Molecule ID: 656592

IUPAC Name: [(1S,5R)-8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide

Description: The molecule is an organic bromide salt of butropium. It is a drug which suppresses spasm of smooth muscles of internal organs, inhibits gastric acid secretion and relieves abdominal pain. It is used in the treatment of spasmodic pains associated with gastritis, gastric ulcers and cholelithiasis. It has a role as an antispasmodic drug and a muscarinic antagonist. It is an organic bromide salt and a quaternary ammonium salt. It contains a butropium.

SMILES: CCCCOc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)[C@H](CO)c2ccccc2)C3)cc1.[Br-]

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

InChI: InChI=1S/C28H38NO4.BrH/c1-3-4-16-32-25-14-10-21(11-15-25)19-29(2)23-12-13-24(29)18-26(17-23)33-28(31)27(20-30)22-8-6-5-7-9-22;/h5-11,14-15,23-24,26-27,30H,3-4,12-13,16-20H2,1-2H3;1H/q+1;/p-1/t23-,24+,26?,27-,29?;/m1./s1

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: nan