(2-{[3-(dodecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 131501
• Molecular Formular: C20H42NO7P
• Molecular Mass: 439.523741
• Monoisotopic Mass: 439.26988932
• SMILES: CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
• Canonical SMILES: CCCCCCCCCCCC(=O)OCC(COP(=O)(OCC[N+](C)(C)C)[O-])O
• InChI: InChI=1S/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3
• InChIKey: BWKILASWCLJPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(dodecanoyloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: lauroyl lysolecithin
• Synonyms: L-α-Lysophosphatidylcholine, lauroyl; Lysolecithin, lauroyl; 1-Dodecanoyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 20559-18-6
• MDL Number: MFCD00133434
• PubChem SID: 24896409; 162225779
• PubChem CID: 3045268

CALCULATED PROPERTIES

• Acid pKa: 1.8553406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4379716
• LogD (pH = 7.4): 1.4380676
• Log P: -0.5855322
• Molar Refractivity: 123.8697 cm^3
• Polarizability: 45.490593 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~99%
• Description: zwitterionic