[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H88NO7P — CID 165284174

About [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165284174) has the molecular formula C47H88NO7P and a molecular weight of 810.19 g/mol. Its IUPAC name is [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165284174
• Molecular Formula: C47H88NO7P
• Molecular Weight: 810.19 g/mol
• Exact Mass: 809.63
• IUPAC Name: [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C47H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h13-16,19-22,46H,6-12,17-18,23-45H2,1-5H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: QVLVKVSSMPVVJI-KWXKLSQISA-N
• XLogP: 12.92
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.19
LogP ≤ 5	12.92
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-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165284174) is [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QVLVKVSSMPVVJI-KWXKLSQISA-N. The full InChI is InChI=1S/C47H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-42-52-44-46(45-54-56(50,51)53-43-41-48(3,4)5)55-47(49)40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h13-16,19-22,46H,6-12,17-18,23-45H2,1-5H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 810.19 g/mol, XLogP of 12.92, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(13Z,16Z)-docosa-13,16-dienoxy]-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165284174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).