Molecule ID: 11862122

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

Description: The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of agroclavine. The major species at pH 7.3. It is a conjugate acid of an agroclavine.

SMILES: CC1=C[C@@H]2c3cccc4c3C(=C[NH2+]4)C[C@H]2N(C)C1

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

InChI: InChI=1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 2.6