(2-{[6-(tert-butoxy)-6-oxohexyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 163488
• Molecular Formular: C15H32NO6P
• Molecular Mass: 353.391441
• Monoisotopic Mass: 353.19672438
• SMILES: C(COP(=O)(OCCCCCC(=O)OC(C)(C)C)[O-])[N+](C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)CCCCCOP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C15H32NO6P/c1-15(2,3)22-14(17)10-8-7-9-12-20-23(18,19)21-13-11-16(4,5)6/h7-13H2,1-6H3
• InChIKey: JNJAYILGKOYKRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[6-(tert-butoxy)-6-oxohexyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: (2-{[6-(tert-butoxy)-6-oxohexyl phosphonato]oxy}ethyl)trimethylazanium
• Synonyms: 4-Hydroxy-N,N,N,13,13-pentamethyl-11-oxo-3,5,12-trioxa-4-phosphatetradecan-1-aminium 4-Oxide; tert-Butyl 6-(O-Phosphorylcholine)hydroxyhexanoate

Database IDs

• CAS Number: 73839-23-3
• PubChem SID: 162257623
• PubChem CID: 46780953

CALCULATED PROPERTIES

• Polar Surface Area: 84.89 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true
• Acid pKa: 1.8803148
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29172823
• LogD (pH = 7.4): -0.29162627
• Log P: -2.315226
• Molar Refractivity: 99.7432 cm^3
• Polarizability: 35.679905 Å^3

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Amber Oil