(2-{[2,3-bis(hexanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase ID: 132678
• Molecular Formular: C20H40NO8P
• Molecular Mass: 453.507261
• Monoisotopic Mass: 453.24915388
• SMILES: CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCC
• InChI: InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3
• InChIKey: DVZARZBAWHITHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{[2,3-bis(hexanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC Traditional name: dihexanoylphosphatidylcholine
• Synonyms: L-α-Dihexanoyllecithin; L-α-Phosphatidylcholine, dicaproyl; Dicaproyl-L-α-lecithin; Dihexanoyllecithin; PC(6:0/6:0); 1,2-Dihexanoyl-sn-glycero-3-phosphocholine; (7R)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-[(1-oxohexyl)oxy]-3,5,9-trioxa-4-phosphapentadecan-1-aminium 4-oxide, inner salt

Database IDs

• CAS Number: 34506-67-7
• MDL Number: MFCD00050431
• PubChem SID: 162226955; 24898506
• PubChem CID: 124160

CALCULATED PROPERTIES

• Acid pKa: 1.8550572
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2459269
• LogD (pH = 7.4): 1.246023
• Log P: -0.7775769
• Molar Refractivity: 123.8451 cm^3
• Polarizability: 45.68514 Å^3
• Polar Surface Area: 111.19 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solution

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1888
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-38-40-48/20/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H351-H373
• GHS Precautionary statements: P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1888 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥99%
• Concentration: 20 mg/mL in chloroform