2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C58H111NO7P+ — CID 165286753

About 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165286753) has the molecular formula C58H111NO7P+ and a molecular weight of 965.50 g/mol. Its IUPAC name is 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165286753
• Molecular Formula: C58H111NO7P+
• Molecular Weight: 965.50 g/mol
• Exact Mass: 964.81
• IUPAC Name: 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C58H110NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,57H,6-17,22-23,28-56H2,1-5H3/p+1/b20-18-,21-19-,26-24-,27-25-
• InChIKey: RFIOWXFTCXVUJJ-LKONLTQMSA-O
• XLogP: 17.84
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.50
LogP ≤ 5	17.84
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-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165286753) is 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is RFIOWXFTCXVUJJ-LKONLTQMSA-O. The full InChI is InChI=1S/C58H110NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-33-35-37-39-41-43-45-47-49-51-58(60)66-57(56-65-67(61,62)64-54-52-59(3,4)5)55-63-53-50-48-46-44-42-40-38-36-34-32-29-27-25-23-21-19-17-15-13-11-9-7-2/h18-21,24-27,57H,6-17,22-23,28-56H2,1-5H3/p+1/b20-18-,21-19-,26-24-,27-25-.

What are the key properties of 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 965.50 g/mol, XLogP of 17.84, 53 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(15Z,18Z)-hexacosa-15,18-dienoyl]oxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165286753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).