Molecule ID: 73337

IUPAC Name: (6aS)-2,10-dimethoxy-6,6-dimethyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-1,11-diol

Description: The molecule is an aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It derives from a (S)-corytuberine.

SMILES: COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3

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

InChI: InChI=1S/C20H23NO4/c1-21(2)8-7-12-10-15(25-4)20(23)18-16(12)13(21)9-11-5-6-14(24-3)19(22)17(11)18/h5-6,10,13H,7-9H2,1-4H3,(H-,22,23)/p+1/t13-/m0/s1

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 2.7