Molecule ID: 70679124

IUPAC Name: [(E,2S,3R)-2-azaniumyl-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Description: The molecule is an organic cation that is the conjugate acid of 15-methylhexadecasphing-4-enine-1-phosphocholine, obtained by protonation of the primary amino function; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 15-methylhexadecasphing-4-enine-1-phosphocholine.

SMILES: CC(C)CCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C

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][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C22H47N2O5P/c1-20(2)15-13-11-9-7-6-8-10-12-14-16-22(25)21(23)19-29-30(26,27)28-18-17-24(3,4)5/h14,16,20-22,25H,6-13,15,17-19,23H2,1-5H3/p+1/b16-14+/t21-,22+/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 3.9