[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H98NO7P — CID 165333100

About [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165333100) has the molecular formula C51H98NO7P and a molecular weight of 868.32 g/mol. Its IUPAC name is [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165333100
• Molecular Formula: C51H98NO7P
• Molecular Weight: 868.32 g/mol
• Exact Mass: 867.71
• IUPAC Name: [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C51H98NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-51(53)59-50(49-58-60(54,55)57-47-45-52(3,4)5)48-56-46-43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h13,15,19,21,23-24,50H,6-12,14,16-18,20,22,25-49H2,1-5H3/b15-13-,21-19-,24-23-
• InChIKey: ZBOSNNSWUYWEAS-QBKHEUISSA-N
• XLogP: 14.70
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 47
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.32
LogP ≤ 5	14.70
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-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165333100) is [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZBOSNNSWUYWEAS-QBKHEUISSA-N. The full InChI is InChI=1S/C51H98NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-51(53)59-50(49-58-60(54,55)57-47-45-52(3,4)5)48-56-46-43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h13,15,19,21,23-24,50H,6-12,14,16-18,20,22,25-49H2,1-5H3/b15-13-,21-19-,24-23-.

What are the key properties of [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 868.32 g/mol, XLogP of 14.70, 47 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165333100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).