Molecule ID: 440930

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

Description: The molecule is a benzylisoquinoline alkaloid that is obtained by selective dehydrogenation at the 1,2-position of reticuline. It is a benzylisoquinoline alkaloid and an organic cation. It derives from a reticuline.

SMILES: COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc32)cc1O

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

InChI: InChI=1S/C19H21NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11H,6-8H2,1-3H3,(H-,21,22)/p+1

Molecular Properties:
- Polar Surface Area: 61.9 Ų
- LogP: 2.4