Molecule ID: 52921672

IUPAC Name: 6-[hydroxy-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhexanoate

Description: The molecule is an ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid. It is an ammonium betaine and a member of phosphocholines. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of a 6-(O-phosphocholine)oxyhexanoate(1-). It is a tautomer of a 6-(O-phosphocholine)oxyhexanoic acid betaine.

SMILES: C[N+](C)(C)CCOP(=O)([O-])OCCCCCC(=O)O

SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][C][C][C][C][=Branch1][C][=O][O]

InChI: InChI=1S/C11H24NO6P/c1-12(2,3)8-10-18-19(15,16)17-9-6-4-5-7-11(13)14/h4-10H2,1-3H3,(H-,13,14,15,16)

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: 0.3