[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H78NO7P — CID 138235166

About [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138235166) has the molecular formula C46H78NO7P and a molecular weight of 788.10 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138235166
• Molecular Formula: C46H78NO7P
• Molecular Weight: 788.10 g/mol
• Exact Mass: 787.55
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C46H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10-11,13-14,16-17,19-21,23-24,26,28,32,34,45H,6-7,9,12,15,18,22,25,27,29-31,33,35-44H2,1-5H3/b10-8-,13-11-,16-14-,19-17-,21-20-,24-23-,28-26-,34-32-
• InChIKey: PGWRIYGZODBUMD-WDKVCQMHSA-N
• XLogP: 11.63
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.10
LogP ≤ 5	11.63
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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138235166) is [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PGWRIYGZODBUMD-WDKVCQMHSA-N. The full InChI is InChI=1S/C46H78NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10-11,13-14,16-17,19-21,23-24,26,28,32,34,45H,6-7,9,12,15,18,22,25,27,29-31,33,35-44H2,1-5H3/b10-8-,13-11-,16-14-,19-17-,21-20-,24-23-,28-26-,34-32-.

What are the key properties of [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 788.10 g/mol, XLogP of 11.63, 37 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138235166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).