Molecule ID: 29986450

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

Description: The molecule is a dialkyl phosphate anion formed by deprotonation of both the phosphoric and carboxylic acid groups of 6-(O-phosphocholine)hydroxyhexanoic acid. It is a carboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a 6-(O-phosphocholine)oxyhexanoic acid betaine and a 6-(O-phosphocholine)oxyhexanoate.

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-1]

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)/p-1

Molecular Properties:
- Polar Surface Area: 98.7 Ų
- LogP: 0.2