[2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H96NO7P — CID 165308586

About [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165308586) has the molecular formula C50H96NO7P and a molecular weight of 854.29 g/mol. Its IUPAC name is [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165308586
• Molecular Formula: C50H96NO7P
• Molecular Weight: 854.29 g/mol
• Exact Mass: 853.69
• IUPAC Name: [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-19-17-15-13-11-9-7-2/h13,15,18,20,22-23,49H,6-12,14,16-17,19,21,24-48H2,1-5H3/b15-13-,20-18-,23-22-
• InChIKey: VHKNWGYHEBGVAM-LVPVIALKSA-N
• XLogP: 14.31
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.29
LogP ≤ 5	14.31
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-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165308586) is [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VHKNWGYHEBGVAM-LVPVIALKSA-N. The full InChI is InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-19-17-15-13-11-9-7-2/h13,15,18,20,22-23,49H,6-12,14,16-17,19,21,24-48H2,1-5H3/b15-13-,20-18-,23-22-.

What are the key properties of [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 854.29 g/mol, XLogP of 14.31, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(17Z,20Z)-octacosa-17,20-dienoyl]oxy-3-[(Z)-tetradec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165308586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).