[(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H81N2O6P — CID 138151090

About [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138151090) has the molecular formula C44H81N2O6P and a molecular weight of 765.11 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138151090
• Molecular Formula: C44H81N2O6P
• Molecular Weight: 765.11 g/mol
• Exact Mass: 764.58
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCC
• InChI: InChI=1S/C44H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-46(3,4)5)45-44(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,19-22,27,29,35,37,42-43,47H,6-14,16,18,23-26,28,30-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b17-15-,21-19-,22-20+,29-27+,37-35+
• InChIKey: FFFHRDBWFOMTOX-XQPSODKZSA-N
• XLogP: 10.83
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.11
LogP ≤ 5	10.83
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': 'polyene', '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-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138151090) is [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is FFFHRDBWFOMTOX-XQPSODKZSA-N. The full InChI is InChI=1S/C44H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-43(47)42(41-52-53(49,50)51-40-39-46(3,4)5)45-44(48)38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h15,17,19-22,27,29,35,37,42-43,47H,6-14,16,18,23-26,28,30-34,36,38-41H2,1-5H3,(H-,45,48,49,50)/b17-15-,21-19-,22-20+,29-27+,37-35+.

What are the key properties of [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 765.11 g/mol, XLogP of 10.83, 37 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-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]henicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138151090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).