(2-{[3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)tris(2H3)methylazanium

• ChemBase ID: 136518
• Molecular Formular: C42H84NO8P
• Molecular Mass: 762.092021
• Monoisotopic Mass: 761.59345528
• SMILES: C[N+](CCOP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3
• InChIKey: PZNPLUBHRSSFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)tris(^2H₃)methylazanium
• IUPAC Traditional name: (2-{[3-(hexadecanoyloxy)-2-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)tris(^2H₃)methylazanium
• Synonyms: 1-Palmitoyl-2-stearoyl-rac-glycero-3-phosphocholine (trimethyl-d9)

Database IDs

• MDL Number: MFCD19704796
• PubChem SID: 162230788
• PubChem CID: 71309879

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.026438
• LogD (pH = 7.4): 11.026534
• Log P: 9.0029335
• Molar Refractivity: 225.0671 cm^3
• Polarizability: 86.06809 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 42
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+9

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 770.97 by atom % calculation
• Empirical Formula (Hill Notation): C42D9H75NO8P

DETAILS

Sigma Aldrich - 749176

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.