[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C64H120NO7P — CID 164505654

About [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164505654) has the molecular formula C64H120NO7P and a molecular weight of 1046.64 g/mol. Its IUPAC name is [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164505654
• Molecular Formula: C64H120NO7P
• Molecular Weight: 1046.64 g/mol
• Exact Mass: 1045.88
• IUPAC Name: [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C64H120NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-69-61-63(62-71-73(67,68)70-60-58-65(3,4)5)72-64(66)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,63H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-62H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-
• InChIKey: ZQKRRNWMJIOOSY-FUKQIHFBSA-N
• XLogP: 19.33
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 58
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.64
LogP ≤ 5	19.33
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-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164505654) is [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZQKRRNWMJIOOSY-FUKQIHFBSA-N. The full InChI is InChI=1S/C64H120NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-69-61-63(62-71-73(67,68)70-60-58-65(3,4)5)72-64(66)57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,63H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-62H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-.

What are the key properties of [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1046.64 g/mol, XLogP of 19.33, 58 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoyl]oxy-3-octacosoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164505654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).