[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C54H94NO7P — CID 165298364

About [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165298364) has the molecular formula C54H94NO7P and a molecular weight of 900.32 g/mol. Its IUPAC name is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165298364
• Molecular Formula: C54H94NO7P
• Molecular Weight: 900.32 g/mol
• Exact Mass: 899.68
• IUPAC Name: [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C54H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55(3,4)5)62-54(56)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-27,30,32,36,38,53H,6-7,9,11-13,18-19,24-25,28-29,31,33-35,37,39-52H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,27-26-,32-30-,38-36-
• InChIKey: SYYPHZAFASSWGO-MLUVNKGVSA-N
• XLogP: 14.75
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.32
LogP ≤ 5	14.75
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)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165298364) is [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is SYYPHZAFASSWGO-MLUVNKGVSA-N. The full InChI is InChI=1S/C54H94NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-49-59-51-53(52-61-63(57,58)60-50-48-55(3,4)5)62-54(56)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,26-27,30,32,36,38,53H,6-7,9,11-13,18-19,24-25,28-29,31,33-35,37,39-52H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,23-21-,27-26-,32-30-,38-36-.

What are the key properties of [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 900.32 g/mol, XLogP of 14.75, 45 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165298364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).