[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H98NO7P — CID 138232492

About [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138232492) has the molecular formula C52H98NO7P and a molecular weight of 880.33 g/mol. Its IUPAC name is [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138232492
• Molecular Formula: C52H98NO7P
• Molecular Weight: 880.33 g/mol
• Exact Mass: 879.71
• IUPAC Name: [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,51H,6-13,15,17-19,24-25,27,29-50H2,1-5H3/b16-14-,22-20-,23-21-,28-26-
• InChIKey: OYNUTFHAXSQWOV-AVFIMJMNSA-N
• XLogP: 14.87
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.33
LogP ≤ 5	14.87
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 [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138232492) is [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OYNUTFHAXSQWOV-AVFIMJMNSA-N. The full InChI is InChI=1S/C52H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20-23,26,28,51H,6-13,15,17-19,24-25,27,29-50H2,1-5H3/b16-14-,22-20-,23-21-,28-26-.

What are the key properties of [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 880.33 g/mol, XLogP of 14.87, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoxy]-2-[(Z)-docos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138232492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).