Molecule ID: 25201006

IUPAC Name: [4-[4-(3-oxo-3-phenylmethoxypropyl)phenoxy]carbonylcyclohexyl]methylazanium

Description: The molecule is the conjugate acid of benzyl cetraxate; major species at pH 7.3. It is a conjugate acid of a benzyl cetraxate.

SMILES: [NH3+]CC1CCC(C(=O)Oc2ccc(CCC(=O)OCc3ccccc3)cc2)CC1

SELFIES: [NH3+1][C][C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][P][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][O]

InChI: InChI=1S/C24H29NO4/c25-16-19-6-11-21(12-7-19)24(27)29-22-13-8-18(9-14-22)10-15-23(26)28-17-20-4-2-1-3-5-20/h1-5,8-9,13-14,19,21H,6-7,10-12,15-17,25H2/p+1

Molecular Properties:
- Polar Surface Area: 80.2 Ų
- LogP: 3.7