[2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C56H100NO7P — CID 165236688

About [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165236688) has the molecular formula C56H100NO7P and a molecular weight of 930.39 g/mol. Its IUPAC name is [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165236688
• Molecular Formula: C56H100NO7P
• Molecular Weight: 930.39 g/mol
• Exact Mass: 929.72
• IUPAC Name: [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26-27,29-30,34,36,40,42,55H,6-7,9,11-13,15,17-19,21,23-25,28,31-33,35,37-39,41,43-54H2,1-5H3/b10-8-,16-14-,22-20-,27-26-,30-29-,36-34-,42-40-
• InChIKey: JORTUJWQSSDMSI-PNUVLVSVSA-N
• XLogP: 15.76
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 48
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.39
LogP ≤ 5	15.76
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-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165236688) is [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JORTUJWQSSDMSI-PNUVLVSVSA-N. The full InChI is InChI=1S/C56H100NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-31-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,26-27,29-30,34,36,40,42,55H,6-7,9,11-13,15,17-19,21,23-25,28,31-33,35,37-39,41,43-54H2,1-5H3/b10-8-,16-14-,22-20-,27-26-,30-29-,36-34-,42-40-.

What are the key properties of [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 930.39 g/mol, XLogP of 15.76, 48 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165236688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).