Molecule ID: 76969562

IUPAC Name: 1-[(2S)-1-(2-benzylphenoxy)propan-2-yl]piperidine;phosphoric acid

Description: The molecule is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It contains a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine trihydrogen phosphate.

SMILES: C[C@@H](COc1ccccc1Cc1ccccc1)N1CCCCC1.O=P(O)(O)O

SELFIES: [C][C@@H1][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1].[O][=P][Branch1][C][O][Branch1][C][O][O]

InChI: InChI=1S/C21H27NO.H3O4P/c1-18(22-14-8-3-9-15-22)17-23-21-13-7-6-12-20(21)16-19-10-4-2-5-11-19;1-5(2,3)4/h2,4-7,10-13,18H,3,8-9,14-17H2,1H3;(H3,1,2,3,4)/t18-;/m0./s1

Molecular Properties:
- Polar Surface Area: 90.2 Ų
- LogP: nan