Molecule ID: 70678820

IUPAC Name: (6aR,9S,10S,10aR)-7,9-dimethyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium-10-ol

Description: The molecule is an ammonium ion obtained by the protonation of the tertiary amino group of the fumigaclavine B; major species pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine B.

SMILES: C[C@H]1CN(C)[C@@H]2CC3=C[NH2+]c4cccc(c43)[C@H]2[C@H]1O

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

InChI: InChI=1S/C16H20N2O/c1-9-8-18(2)13-6-10-7-17-12-5-3-4-11(14(10)12)15(13)16(9)19/h3-5,7,9,13,15-17,19H,6,8H2,1-2H3/p+1/t9-,13+,15+,16-/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 2.2