[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H96NO7P — CID 165248133

About [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165248133) has the molecular formula C51H96NO7P and a molecular weight of 866.30 g/mol. Its IUPAC name is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165248133
• Molecular Formula: C51H96NO7P
• Molecular Weight: 866.30 g/mol
• Exact Mass: 865.69
• IUPAC Name: [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C51H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,30,34,36,50H,6-8,10,12-14,16,18-20,22-29,31-33,35,37-49H2,1-5H3/b11-9-,17-15-,30-21-,36-34-
• InChIKey: LIEUFRNJVRBVMT-BAEOKRFFSA-N
• XLogP: 14.48
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.30
LogP ≤ 5	14.48
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165248133) is [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is LIEUFRNJVRBVMT-BAEOKRFFSA-N. The full InChI is InChI=1S/C51H96NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,30,34,36,50H,6-8,10,12-14,16,18-20,22-29,31-33,35,37-49H2,1-5H3/b11-9-,17-15-,30-21-,36-34-.

What are the key properties of [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 866.30 g/mol, XLogP of 14.48, 46 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-pentacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165248133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).