[2-nonadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C51H92NO7P — CID 165232055

About [2-nonadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-nonadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165232055) has the molecular formula C51H92NO7P and a molecular weight of 862.27 g/mol. Its IUPAC name is [2-nonadecanoyloxy-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-nonadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165232055
• Molecular Formula: C51H92NO7P
• Molecular Weight: 862.27 g/mol
• Exact Mass: 861.66
• IUPAC Name: [2-nonadecanoyloxy-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)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,28-29,33,35,50H,6-7,9,11-13,15,17-19,21,23-24,27,30-32,34,36-49H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,29-28-,35-33-
• InChIKey: IWNZMFLRHOSKQK-IDLHLQLOSA-N
• XLogP: 14.03
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 44
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.27
LogP ≤ 5	14.03
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-nonadecanoyloxy-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-nonadecanoyloxy-3-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165232055) is [2-nonadecanoyloxy-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-nonadecanoyloxy-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-nonadecanoyloxy-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)CCCCCCCCCCCCCCCCCC.

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

The InChIKey is IWNZMFLRHOSKQK-IDLHLQLOSA-N. The full InChI is InChI=1S/C51H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-46-56-48-50(49-58-60(54,55)57-47-45-52(3,4)5)59-51(53)44-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,25-26,28-29,33,35,50H,6-7,9,11-13,15,17-19,21,23-24,27,30-32,34,36-49H2,1-5H3/b10-8-,16-14-,22-20-,26-25-,29-28-,35-33-.

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

[2-nonadecanoyloxy-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 862.27 g/mol, XLogP of 14.03, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-nonadecanoyloxy-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 165232055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).