[(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C79H155N2O6P — CID 164502260

About [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164502260) has the molecular formula C79H155N2O6P and a molecular weight of 1260.09 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164502260
• Molecular Formula: C79H155N2O6P
• Molecular Weight: 1260.09 g/mol
• Exact Mass: 1259.16
• IUPAC Name: [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H155N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-79(83)80-77(76-87-88(84,85)86-75-74-81(3,4)5)78(82)72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,70,72,77-78,82H,6-17,19,21-23,25,27-69,71,73-76H2,1-5H3,(H-,80,83,84,85)/b20-18-,26-24-,72-70+
• InChIKey: ZJSSYGLDKSNAII-SXGPFPCISA-N
• XLogP: 24.93
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 74
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1260.09
LogP ≤ 5	24.93
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 [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164502260) is [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZJSSYGLDKSNAII-SXGPFPCISA-N. The full InChI is InChI=1S/C79H155N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-79(83)80-77(76-87-88(84,85)86-75-74-81(3,4)5)78(82)72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24,26,70,72,77-78,82H,6-17,19,21-23,25,27-69,71,73-76H2,1-5H3,(H-,80,83,84,85)/b20-18-,26-24-,72-70+.

What are the key properties of [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1260.09 g/mol, XLogP of 24.93, 74 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-hydroxy-2-[[(29Z,32Z)-tetraconta-29,32-dienoyl]amino]tetratriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164502260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).