Molecule ID: 638022

IUPAC Name: [(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate

Description: The molecule is an organic cation that is the conjugate acid of (S)-atropine arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a plant metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-atropine.

SMILES: C[NH+]1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2

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

InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/p+1/t13-,14+,15?,16-/m1/s1

Molecular Properties:
- Polar Surface Area: 51.0 Ų
- LogP: 1.8