[3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H94NO7P — CID 165290335

About [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165290335) has the molecular formula C52H94NO7P and a molecular weight of 876.30 g/mol. Its IUPAC name is [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165290335
• Molecular Formula: C52H94NO7P
• Molecular Weight: 876.30 g/mol
• Exact Mass: 875.68
• IUPAC Name: [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,31,35,37,41,43,51H,6-8,10,12-14,16,18-20,22,25-30,32-34,36,38-40,42,44-50H2,1-5H3/b11-9-,17-15-,24-23-,31-21-,37-35-,43-41-
• InChIKey: RTJUZXQIMOOVPM-HCTXMBSJSA-N
• XLogP: 14.42
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.30
LogP ≤ 5	14.42
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-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165290335) is [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RTJUZXQIMOOVPM-HCTXMBSJSA-N. The full InChI is InChI=1S/C52H94NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,31,35,37,41,43,51H,6-8,10,12-14,16,18-20,22,25-30,32-34,36,38-40,42,44-50H2,1-5H3/b11-9-,17-15-,24-23-,31-21-,37-35-,43-41-.

What are the key properties of [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 876.30 g/mol, XLogP of 14.42, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexacos-15-enoxy]-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165290335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).