Molecule ID: 25271756

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

Description: The molecule is an organic cation that is the conjugate base of (S)-norcoclaurine: major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a (S)-norcoclaurine.

SMILES: Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1

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

InChI: InChI=1S/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/p+1/t14-/m0/s1

Molecular Properties:
- Polar Surface Area: 77.3 Ų
- LogP: 2.2