[2,3-bis(hexadecyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid

• ChemBase ID: 155107
• Molecular Formular: C40H85NO6P
• Molecular Mass: 707.079761
• Monoisotopic Mass: 706.61145108
• SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N](C)(C)C)OCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCOCC(COP(=O)(OCC[N](C)(C)C)O)OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H85NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-44-38-40(39-47-48(42,43)46-37-34-41(3,4)5)45-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3,(H,42,43)
• InChIKey: DACAUPQETXAEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2,3-bis(hexadecyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid
• IUPAC Traditional name: 2,3-bis(hexadecyloxy)propoxy(2-(trimethylamino)ethoxy)phosphinic acid
• Synonyms: (7R)-7-(Hexadecyloxy)-4-hydroxy-N,N,N-trimethyl-3,5,9-trioxa-4-phosphapentacosan-1-aminium 4-oxide, inner salt; 1-Hexadecyl-2-hexadecyl-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine, 1,2-dihexadecyl; L-α-Lecithin dihexadecyl ether; L-α-Phosphatidylcholine, di-O-hexadecyl; L-β,γ-Dihexadecyl-α-lecithin; DCPC; Glycerol-3-sn-phosphorylcholine 1,2-bis(hexadecyl ether); PC(O-16:0/O-16:0); 1,2-Di-O-hexadecyl-sn-glycero-3-phosphocholine

Database IDs

• CAS Number: 36314-47-3
• EC Number: 252-968-0
• MDL Number: MFCD00066564
• Beilstein Number: 4168071
• PubChem SID: 24898214; 162249245
• PubChem CID: 118295

CALCULATED PROPERTIES

• Acid pKa: 1.890972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.2530766
• LogD (pH = 7.4): 5.2342453
• Log P: 7.4978
• Molar Refractivity: 217.4776 cm^3
• Polarizability: 82.34644 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥99% (TLC)
• Empirical Formula (Hill Notation): C40H84NO6P