Molecule ID: 70679002

IUPAC Name: [(E,2S,3R)-1,3-dihydroxy-15-methylhexadec-4-en-2-yl]azanium

Description: The molecule is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphing-4-enine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphing-4-enine.

SMILES: CC(C)CCCCCCCCC/C=C/[C@@H](O)[C@@H]([NH3+])CO

SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]

InChI: InChI=1S/C17H35NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h11,13,15-17,19-20H,3-10,12,14,18H2,1-2H3/p+1/b13-11+/t16-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 68.1 Ų
- LogP: 4.5