[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H90NO7P — CID 165339126

About [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165339126) has the molecular formula C50H90NO7P and a molecular weight of 848.24 g/mol. Its IUPAC name is [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165339126
• Molecular Formula: C50H90NO7P
• Molecular Weight: 848.24 g/mol
• Exact Mass: 847.65
• IUPAC Name: [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C50H90NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,28-29,49H,6-7,9,11-13,15,17-18,21,24,27,30-48H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,26-25-,29-28-
• InChIKey: ZZSYKTPPUMKFNC-OYJCLRQASA-N
• XLogP: 13.64
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.24
LogP ≤ 5	13.64
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 [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165339126) is [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZZSYKTPPUMKFNC-OYJCLRQASA-N. The full InChI is InChI=1S/C50H90NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51(3,4)5)58-50(52)43-41-39-37-35-33-17-15-13-11-9-7-2/h8,10,14,16,19-20,22-23,25-26,28-29,49H,6-7,9,11-13,15,17-18,21,24,27,30-48H2,1-5H3/b10-8-,16-14-,20-19-,23-22-,26-25-,29-28-.

What are the key properties of [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 848.24 g/mol, XLogP of 13.64, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165339126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).