Molecule ID: 107969

IUPAC Name: 2-amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol;hydrochloride

Description: The molecule is the hydrochloride salt of 2-amino-2-[2-(4-octylphenyl) ethyl]-1,3-propanediol (fingolimod). It has a role as a sphingosine-1-phosphate receptor agonist, an immunosuppressive agent and a prodrug. It is a hydrochloride and an organic salt. It contains a fingolimod(1+).

SMILES: CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl

SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][N][Branch1][Ring1][C][O][C][O][C][=C][Ring1][=C].[Cl]

InChI: InChI=1S/C19H33NO2.ClH/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-22;/h9-12,21-22H,2-8,13-16,20H2,1H3;1H

Molecular Properties:
- Polar Surface Area: 66.5 Ų
- LogP: nan