[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H100NO7P — CID 165297833

About [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165297833) has the molecular formula C58H100NO7P and a molecular weight of 954.41 g/mol. Its IUPAC name is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165297833
• Molecular Formula: C58H100NO7P
• Molecular Weight: 954.41 g/mol
• Exact Mass: 953.72
• IUPAC Name: [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C58H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-63-55-57(56-65-67(61,62)64-54-52-59(3,4)5)66-58(60)51-49-47-45-43-41-39-37-35-33-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26,28-29,33,35,39,41,45,47,57H,6-8,10,12-14,16,19,22,25,27,30-32,34,36-38,40,42-44,46,48-56H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-28-,35-33-,41-39-,47-45-
• InChIKey: SWUPXYSSPZOVCS-VCPGPQHUSA-N
• XLogP: 16.09
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.41
LogP ≤ 5	16.09
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 [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165297833) is [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SWUPXYSSPZOVCS-VCPGPQHUSA-N. The full InChI is InChI=1S/C58H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-50-53-63-55-57(56-65-67(61,62)64-54-52-59(3,4)5)66-58(60)51-49-47-45-43-41-39-37-35-33-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26,28-29,33,35,39,41,45,47,57H,6-8,10,12-14,16,19,22,25,27,30-32,34,36-38,40,42-44,46,48-56H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,29-28-,35-33-,41-39-,47-45-.

What are the key properties of [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 954.41 g/mol, XLogP of 16.09, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165297833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).