Molecule ID: 25203738

IUPAC Name: 4-[[(1S)-7-hydroxy-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]methyl]benzene-1,2-diol

Description: The molecule is the conjugate acid of (S)-3'-hydroxy-N-methylcoclaurine; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-3'-hydroxy-N-methylcoclaurine.

SMILES: COc1cc2c(cc1O)[C@H](Cc1ccc(O)c(O)c1)[NH+](C)CC2

SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][NH1+1][Branch1][C][C][C][C][Ring2][Ring1][Ring1]

InChI: InChI=1S/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/p+1/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 74.4 Ų
- LogP: 2.7