[2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H106NO7P — CID 165302961

About [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165302961) has the molecular formula C56H106NO7P and a molecular weight of 936.44 g/mol. Its IUPAC name is [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165302961
• Molecular Formula: C56H106NO7P
• Molecular Weight: 936.44 g/mol
• Exact Mass: 935.77
• IUPAC Name: [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C56H106NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,55H,6-8,10,12-14,16,18-20,22,24-26,28,30-54H2,1-5H3/b11-9-,17-15-,23-21-,29-27-
• InChIKey: UKZITPSQBSBWIF-QXTOGSPWSA-N
• XLogP: 16.43
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.44
LogP ≤ 5	16.43
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-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165302961) is [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is UKZITPSQBSBWIF-QXTOGSPWSA-N. The full InChI is InChI=1S/C56H106NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,55H,6-8,10,12-14,16,18-20,22,24-26,28,30-54H2,1-5H3/b11-9-,17-15-,23-21-,29-27-.

What are the key properties of [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 936.44 g/mol, XLogP of 16.43, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoyl]oxy-3-tetracosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165302961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).