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

C40H73N2O6P — CID 138116094

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

[(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138116094) has the molecular formula C40H73N2O6P and a molecular weight of 709.01 g/mol. Its IUPAC name is [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]heptadeca-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]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138116094
• Molecular Formula: C40H73N2O6P
• Molecular Weight: 709.01 g/mol
• Exact Mass: 708.52
• IUPAC Name: [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]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)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C40H73N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h13-16,18,20,23,25,31,33,38-39,43H,6-12,17,19,21-22,24,26-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b15-13+,16-14-,20-18-,25-23+,33-31+
• InChIKey: AAWIDXMKXKJYHO-ZEACKKSZSA-N
• XLogP: 9.27
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.01
LogP ≤ 5	9.27
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]heptadeca-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]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138116094) is [(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]heptadeca-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]heptadeca-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]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)CCCCCCCC/C=C\C=C/CCCCC.

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

The InChIKey is AAWIDXMKXKJYHO-ZEACKKSZSA-N. The full InChI is InChI=1S/C40H73N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-40(44)41-38(37-48-49(45,46)47-36-35-42(3,4)5)39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h13-16,18,20,23,25,31,33,38-39,43H,6-12,17,19,21-22,24,26-30,32,34-37H2,1-5H3,(H-,41,44,45,46)/b15-13+,16-14-,20-18-,25-23+,33-31+.

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

[(4E,8E,12E)-3-hydroxy-2-[[(10Z,12Z)-octadeca-10,12-dienoyl]amino]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 709.01 g/mol, XLogP of 9.27, 33 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]heptadeca-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138116094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).