[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H104NO7P — CID 165305024

About [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165305024) has the molecular formula C58H104NO7P and a molecular weight of 958.44 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165305024
• Molecular Formula: C58H104NO7P
• Molecular Weight: 958.44 g/mol
• Exact Mass: 957.76
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C58H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31,33,37,39,43,45,57H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,32,34-36,38,40-42,44,46-56H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,33-31-,39-37-,45-43-
• InChIKey: UTJSATCHDVIUTD-GJTRQQOBSA-N
• XLogP: 16.54
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.44
LogP ≤ 5	16.54
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-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165305024) is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UTJSATCHDVIUTD-GJTRQQOBSA-N. The full InChI is InChI=1S/C58H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26,28,31,33,37,39,43,45,57H,6-7,9,11-13,15,17-19,21,23-25,27,29-30,32,34-36,38,40-42,44,46-56H2,1-5H3/b10-8-,16-14-,22-20-,28-26-,33-31-,39-37-,45-43-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 958.44 g/mol, XLogP of 16.54, 50 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165305024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).