Molecule ID: 441281

IUPAC Name: 2-benzhydryloxyethyl(dimethyl)azanium;8-chloro-1,3-dimethyl-2-oxopurin-6-olate

Description: The molecule is the diphenhydramine salt of 8-chlorotheophylline. Its effects are similar to those of diphenhydramine, but it is less potent. It was thought that by combining the antiemetic effects of diphenhydramine with the mild stimulant effects of 8-chlorotheophyline, the extreme drowsiness induced by the former would be mitigated. However, the sedation caused by diphenhydramine is considerably stronger than the stimulation caused by 8-chlorotheophylline. Dimenhydrinate is used mainly as an antiemetic in the prevention and treatment of motion sickness. It has a role as a H1-receptor antagonist and an antiemetic. It contains a diphenhydramine and an 8-chlorotheophylline(1-).

SMILES: CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c2nc(Cl)nc-2c(O)n(C)c1=O

SELFIES: [C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][N][C][=N][C][Branch1][C][Cl][=N][C][Ring1][=Branch1][=C][Branch1][C][O][N][Branch1][C][C][C][Ring1][N][=O]

InChI: InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;13H,1-2H3

Molecular Properties:
- Polar Surface Area: 85.0 Ų
- LogP: nan