[(2R)-2,3-bis(octadec-9-enoyloxy)propoxy]({2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethoxy})phosphinic acid

• ChemBase ID: 155801
• Molecular Formular: C47H79N4O11P
• Molecular Mass: 907.124121
• Monoisotopic Mass: 906.548296
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNc1ccc(c2c1non2)[N+](=O)[O-])OC(=O)CCCCCCC/C=C/CCCCCCCC
• Canonical SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C/CCCCCCCC)COP(=O)(OCCNc1ccc(c2c1non2)[N+](=O)[O-])O
• InChI: InChI=1S/C47H79N4O11P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(52)58-39-41(61-45(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)40-60-63(56,57)59-38-37-48-42-35-36-43(51(54)55)47-46(42)49-62-50-47/h17-20,35-36,41,48H,3-16,21-34,37-40H2,1-2H3,(H,56,57)/t41-/m1/s1
• InChIKey: RKWFXILULDJZBB-VQJSHJPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-2,3-bis(octadec-9-enoyloxy)propoxy]({2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethoxy})phosphinic acid
• IUPAC Traditional name: (2R)-2,3-bis(octadec-9-enoyloxy)propoxy(2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethoxy)phosphinic acid
• Synonyms: L-β,γ-Dioleoyl-α-cephaline, 7-nitrobenzofurazan-labeled; N-(7-Nitrobenzofurazan-4-yl)-1,2-dioleoyl-sn-glycero-3-phosphoethanolamine; Phosphatidylethanolamine 18:1, NBD-labeled; 1,2-Dioleoyl-sn-glycero-3-phosphoethanolamine, 7-nitrobenzofurazan-labeled

Database IDs

• CAS Number: 137819-86-4
• MDL Number: MFCD06798191
• PubChem SID: 24878333; 162249939
• PubChem CID: 16217018

CALCULATED PROPERTIES

• Acid pKa: 1.9037362
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 11.525335
• LogD (pH = 7.4): 11.500355
• Log P: 13.876426
• Molar Refractivity: 251.3756 cm^3
• Polarizability: 97.671646 Å^3
• Polar Surface Area: 205.13 Å^2
• Rotatable Bonds: 44
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 461 nm; λem 529 nm in methanol

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: ≥98.0% (TLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C47H79N4O11P