Molecule ID: 53477601

IUPAC Name: [1-hydroxy-2-(hydroxymethyl)-4-(4-octylphenyl)butan-2-yl]azanium

Description: The molecule is an organic cation that is the conjugate acid of fingolimod. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fingolimod.

SMILES: CCCCCCCCc1ccc(CCC([NH3+])(CO)CO)cc1

SELFIES: [C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][=N][C][C][C][Branch1][C][NH3+1][Branch1][Ring1][C][O][C][O][C][=C][Ring1][=C]

InChI: InChI=1S/C19H33NO2/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/p+1

Molecular Properties:
- Polar Surface Area: 68.1 Ų
- LogP: 4.2