[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H68NO7P — CID 138131294

About [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138131294) has the molecular formula C39H68NO7P and a molecular weight of 693.95 g/mol. Its IUPAC name is [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138131294
• Molecular Formula: C39H68NO7P
• Molecular Weight: 693.95 g/mol
• Exact Mass: 693.47
• IUPAC Name: [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 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)CCCCCCCC
• InChI: InChI=1S/C39H68NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-34-44-36-38(47-39(41)32-30-28-13-11-9-7-2)37-46-48(42,43)45-35-33-40(3,4)5/h8,10,14-15,17-18,20-21,23-24,26-27,38H,6-7,9,11-13,16,19,22,25,28-37H2,1-5H3/b10-8-,15-14-,18-17-,21-20-,24-23-,27-26-
• InChIKey: BWFCUMHIRXZLLQ-MSXCAIDTSA-N
• XLogP: 9.35
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.95
LogP ≤ 5	9.35
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-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138131294) is [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 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-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 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)CCCCCCCC.

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

The InChIKey is BWFCUMHIRXZLLQ-MSXCAIDTSA-N. The full InChI is InChI=1S/C39H68NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-34-44-36-38(47-39(41)32-30-28-13-11-9-7-2)37-46-48(42,43)45-35-33-40(3,4)5/h8,10,14-15,17-18,20-21,23-24,26-27,38H,6-7,9,11-13,16,19,22,25,28-37H2,1-5H3/b10-8-,15-14-,18-17-,21-20-,24-23-,27-26-.

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

[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]-2-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 693.95 g/mol, XLogP of 9.35, 32 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-nonanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138131294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).