2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C58H105NO7P+ — CID 165223625

About 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165223625) has the molecular formula C58H105NO7P+ and a molecular weight of 959.45 g/mol. Its IUPAC name is 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165223625
• Molecular Formula: C58H105NO7P+
• Molecular Weight: 959.45 g/mol
• Exact Mass: 958.76
• IUPAC Name: 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C58H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26,28,30-31,33,35,57H,6-7,9,11-13,15,17-19,24-25,27,29,32,34,36-56H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,28-26-,31-30-,35-33-
• InChIKey: HOZZTISRAQDLED-WPKVMMCASA-O
• XLogP: 17.17
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.45
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165223625) is 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HOZZTISRAQDLED-WPKVMMCASA-O. The full InChI is InChI=1S/C58H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26,28,30-31,33,35,57H,6-7,9,11-13,15,17-19,24-25,27,29,32,34,36-56H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,28-26-,31-30-,35-33-.

What are the key properties of 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 959.45 g/mol, XLogP of 17.17, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(Z)-docos-13-enoxy]-2-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165223625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).