1-Palmitoyl-2,6-(Pyren-1-Yl)Hexanoyl-Sn-Glycero-3-Phospho-N-(Trinitrophenyl)Aminoethanol
[CAS# 114244-01-8]

Identification

• Name: 1-Palmitoyl-2,6-(Pyren-1-Yl)Hexanoyl-Sn-Glycero-3-Phospho-N-(Trinitrophenyl)Aminoethanol
• Synonyms: Hexadecanoic Acid [(2R)-3-[Hydroxy-[2-[(2,4,6-Trinitrophenyl)Amino]Ethoxy]Phosphoryl]Oxy-2-[1-Oxo-6-(1-Pyrenyl)Hexoxy]Propyl] Ester; Palmitic Acid [(2R)-3-[Hydroxy-[2-[(2,4,6-Trinitrophenyl)Amino]Ethoxy]Phosphoryl]Oxy-2-(6-Pyren-1-Ylhexanoyloxy)Propyl] Ester; Pphte
• Molecular Formula: C₄₉H₆₃N₄O₁₄P
• Molecular Weight: 963.03
• CAS Registry Number: 114244-01-8
• SMILES: [C@H](OC(=O)CCCCCC3=C4C2=C1C(=CC=CC1=CC=C2C=C3)C=C4)(CO[P](OCCNC5=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C5[N+]([O-])=O)(=O)O)COC(=O)CCCCCCCCCCCCCCC
• InChI: 1S/C49H63N4O14P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-45(54)64-34-41(35-66-68(62,63)65-31-30-50-49-43(52(58)59)32-40(51(56)57)33-44(49)53(60)61)67-46(55)23-17-14-15-19-36-24-25-39-27-26-37-20-18-21-38-28-29-42(36)48(39)47(37)38/h18,20-21,24-29,32-33,41,50H,2-17,19,22-23,30-31,34-35H2,1H3,(H,62,63)/t41-/m1/s1
• InChIKey: YYRYSPLQZHCVSJ-VQJSHJPSSA-N

Properties

• Density: 1.287g/cm³ (Cal.)
• Boiling point: 998.566°C at 760 mmHg (Cal.)
• Flash point: 557.712°C (Cal.)