Molecule ID: 137553772

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

Description: The molecule is a secondary ammonium ion that is the conjugate acid of (S)-norreticuline, resulting from the protonation of the secondary amino group. The major species at pH 7.3. It is a conjugate acid of a (S)-norreticuline.

SMILES: COc1ccc(C[C@@H]2[NH2+]CCc3cc(OC)c(O)cc32)cc1O

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C@@H1][NH2+1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring2][O]

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

Molecular Properties:
- Polar Surface Area: 75.5 Ų
- LogP: 2.5