[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H107N2O6P — CID 138181254

About [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138181254) has the molecular formula C56H107N2O6P and a molecular weight of 935.45 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138181254
• Molecular Formula: C56H107N2O6P
• Molecular Weight: 935.45 g/mol
• Exact Mass: 934.79
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C56H107N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-19-17-15-13-11-9-7-2/h13,15,26-27,39,41,47,49,54-55,59H,6-12,14,16-25,28-38,40,42-46,48,50-53H2,1-5H3,(H-,57,60,61,62)/b15-13+,27-26-,41-39+,49-47+
• InChIKey: IUXQUHXOQFRWRU-ACFXAGTNSA-N
• XLogP: 15.74
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.45
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138181254) is [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is IUXQUHXOQFRWRU-ACFXAGTNSA-N. The full InChI is InChI=1S/C56H107N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-56(60)57-54(53-64-65(61,62)63-52-51-58(3,4)5)55(59)49-47-45-43-41-39-19-17-15-13-11-9-7-2/h13,15,26-27,39,41,47,49,54-55,59H,6-12,14,16-25,28-38,40,42-46,48,50-53H2,1-5H3,(H-,57,60,61,62)/b15-13+,27-26-,41-39+,49-47+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 935.45 g/mol, XLogP of 15.74, 50 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-3-hydroxy-2-[[(Z)-tetratriacont-19-enoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138181254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).