[2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H98NO7P — CID 53479545

About [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 53479545) has the molecular formula C50H98NO7P and a molecular weight of 856.31 g/mol. Its IUPAC name is [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 53479545
• Molecular Formula: C50H98NO7P
• Molecular Weight: 856.31 g/mol
• Exact Mass: 855.71
• IUPAC Name: [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O/C=C\CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h20,22,42,45,49H,6-19,21,23-41,43-44,46-48H2,1-5H3/b22-20-,45-42-
• InChIKey: PGPURMZKEVWAFO-VMNSASLRSA-N
• XLogP: 14.89
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.31
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 53479545) is [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O/C=C\CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PGPURMZKEVWAFO-VMNSASLRSA-N. The full InChI is InChI=1S/C50H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)56-47-49(48-58-59(53,54)57-46-44-51(3,4)5)55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h20,22,42,45,49H,6-19,21,23-41,43-44,46-48H2,1-5H3/b22-20-,45-42-.

What are the key properties of [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 856.31 g/mol, XLogP of 14.89, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-octadec-1-enoxy]-3-[(Z)-tetracos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 53479545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).