[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H102NO7P — CID 165259172

About [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165259172) has the molecular formula C58H102NO7P and a molecular weight of 956.43 g/mol. Its IUPAC name is [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165259172
• Molecular Formula: C58H102NO7P
• Molecular Weight: 956.43 g/mol
• Exact Mass: 955.74
• IUPAC Name: [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C58H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-28,34,57H,6-7,12-13,18-19,24-25,29-33,35-56H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,34-27-
• InChIKey: NACUJRGBNYKHIZ-WYBWWVODSA-N
• XLogP: 16.32
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.43
LogP ≤ 5	16.32
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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165259172) is [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NACUJRGBNYKHIZ-WYBWWVODSA-N. The full InChI is InChI=1S/C58H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-28,34,57H,6-7,12-13,18-19,24-25,29-33,35-56H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,34-27-.

What are the key properties of [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 956.43 g/mol, XLogP of 16.32, 49 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]-2-[(16Z,19Z,22Z,25Z)-octacosa-16,19,22,25-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165259172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).