Molecule ID: 86289288

IUPAC Name: (1R,4Z,6R,7R,17R)-4-ethylidene-7-hydroxy-6,7-dimethyl-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione

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

SMILES: C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23

SELFIES: [C][/C][=C][/C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=C][C][NH1+1][C][C][C@@H1][Branch1][#Branch1][O][C][Ring2][Ring1][Ring2][=O][C@@H1][Ring1][O][Ring1][Branch2]

InChI: InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/p+1/b12-4-/t11-,14-,15-,18-/m1/s1

Molecular Properties:
- Polar Surface Area: 77.3 Ų
- LogP: 1.1