Molecule ID: 4622630

IUPAC Name: 1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol

Description: The molecule is a quaternary ammonium ion obtained by methylation of the tertiary amino function of reticuline. It derives from a reticuline.

SMILES: COc1ccc(CC2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O

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

InChI: InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1

Molecular Properties:
- Polar Surface Area: 58.9 Ų
- LogP: 3.0