Molecule ID: 46878575

IUPAC Name: (Z)-but-2-enedioate;6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-3-ium-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-1-ium-2-one

Description: The molecule is the maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions. It has a role as an antiemetic and a dopaminergic antagonist. It contains a maleate(2-) and a domperidone.

SMILES: O=C(O)/C=C\C(=O)O.Oc1nc2ccccc2n1CCCN1CCC(n2c(O)nc3cc(Cl)ccc32)CC1

SELFIES: [O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O].[O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][C][C][Branch2][Ring1][Ring2][N][C][Branch1][C][O][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P]

InChI: InChI=1S/C22H24ClN5O2.C4H4O4/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29;5-3(6)1-2-4(7)8/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30);1-2H,(H,5,6)(H,7,8)/b;2-1-

Molecular Properties:
- Polar Surface Area: 157.0 Ų
- LogP: nan