[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H80NO7P — CID 165298572

About [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165298572) has the molecular formula C45H80NO7P and a molecular weight of 778.11 g/mol. Its IUPAC name is [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165298572
• Molecular Formula: C45H80NO7P
• Molecular Weight: 778.11 g/mol
• Exact Mass: 777.57
• IUPAC Name: [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C45H80NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,27-28,44H,6-7,9,11-13,15,17,20,23,26,29-43H2,1-5H3/b10-8-,16-14-,19-18-,22-21-,25-24-,28-27-
• InChIKey: SZSMIMIHWLBFLM-YQIZYYBASA-N
• XLogP: 11.69
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.11
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165298572) is [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC(COCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SZSMIMIHWLBFLM-YQIZYYBASA-N. The full InChI is InChI=1S/C45H80NO7P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-15-13-11-9-7-2/h8,10,14,16,18-19,21-22,24-25,27-28,44H,6-7,9,11-13,15,17,20,23,26,29-43H2,1-5H3/b10-8-,16-14-,19-18-,22-21-,25-24-,28-27-.

What are the key properties of [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 778.11 g/mol, XLogP of 11.69, 38 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]oxy-3-undecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165298572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).