Molecule ID: 36833

IUPAC Name: calcium;2-[anilino(phenyl)carbamoyl]hexanoate

Description: The molecule is an organic calcium salt having 2-[(1,2-diphenylhydrazino)carbonyl]hexanoate as the counterion. Used (as its hemihydrate) for treatment of rheumatoid arthritis. It has a role as an antipyretic and a non-steroidal anti-inflammatory drug. It contains a bumadizone(1-).

SMILES: CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c1ccccc1.CCCCC(C(=O)[O-])C(=O)N(Nc1ccccc1)c1ccccc1.[Ca+2]

SELFIES: [C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][N][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[Ca+2]

InChI: InChI=1S/2C19H22N2O3.Ca/c2*1-2-3-14-17(19(23)24)18(22)21(16-12-8-5-9-13-16)20-15-10-6-4-7-11-15;/h2*4-13,17,20H,2-3,14H2,1H3,(H,23,24);/q;;+2/p-2

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: nan