Molecule ID: 6999115

IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

Description: The molecule is the monoprotonated form of quinine, the predominant species at pH7.3. It has a role as an antimalarial and a muscle relaxant. It is a cinchona alkaloid and an organic cation. It is a conjugate acid of a quinine. It derives from a hydride of an (8S)-cinchonan.

SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc[nH+]c2ccc(OC)cc12

SELFIES: [C][=C][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=NH1+1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2]

InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/p+1/t13-,14-,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 46.8 Ų
- LogP: 2.9