[(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C59H111N2O6P — CID 138190427

About [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138190427) has the molecular formula C59H111N2O6P and a molecular weight of 975.52 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138190427
• Molecular Formula: C59H111N2O6P
• Molecular Weight: 975.52 g/mol
• Exact Mass: 974.82
• IUPAC Name: [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C59H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-59(63)60-57(56-67-68(64,65)66-55-54-61(3,4)5)58(62)52-50-48-46-44-42-40-38-36-23-21-19-17-15-13-11-9-7-2/h23,25-26,28-29,36,42,44,50,52,57-58,62H,6-22,24,27,30-35,37-41,43,45-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/b26-25-,29-28-,36-23+,44-42+,52-50+
• InChIKey: JXNCKMGODCYJFE-URHUEGJCSA-N
• XLogP: 16.68
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.52
LogP ≤ 5	16.68
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)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138190427) is [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JXNCKMGODCYJFE-URHUEGJCSA-N. The full InChI is InChI=1S/C59H111N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-51-53-59(63)60-57(56-67-68(64,65)66-55-54-61(3,4)5)58(62)52-50-48-46-44-42-40-38-36-23-21-19-17-15-13-11-9-7-2/h23,25-26,28-29,36,42,44,50,52,57-58,62H,6-22,24,27,30-35,37-41,43,45-49,51,53-56H2,1-5H3,(H-,60,63,64,65)/b26-25-,29-28-,36-23+,44-42+,52-50+.

What are the key properties of [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 975.52 g/mol, XLogP of 16.68, 52 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-2-[[(17Z,20Z)-dotriaconta-17,20-dienoyl]amino]-3-hydroxydocosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138190427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).