Molecule ID: 11865405

IUPAC Name: (6aR,9R,10aR)-9-(methylsulfanylmethyl)-7-propyl-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-7-ium

Description: The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of pergolide. It is a conjugate acid of a pergolide.

SMILES: CCCN1C[C@H](CSC)C[C@@H]2c3cccc4c3C(=C[NH2+]4)C[C@H]21

SELFIES: [C][C][C][N][C][C@H1][Branch1][Ring2][C][S][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][Ring2][Ring1][Ring1]

InChI: InChI=1S/C19H26N2S/c1-3-7-21-11-13(12-22-2)8-16-15-5-4-6-17-19(15)14(10-20-17)9-18(16)21/h4-6,10,13,16,18,20H,3,7-9,11-12H2,1-2H3/p+1/t13-,16-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 45.5 Ų
- LogP: 4.2