2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C57H103NO7P+ — CID 165254592

About 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165254592) has the molecular formula C57H103NO7P+ and a molecular weight of 945.42 g/mol. Its IUPAC name is 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165254592
• Molecular Formula: C57H103NO7P+
• Molecular Weight: 945.42 g/mol
• Exact Mass: 944.75
• IUPAC Name: 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C57H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58(3,4)5)65-57(59)50-48-46-44-42-40-38-36-34-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-27,29-30,56H,6-7,9,11-13,15,18,21,24,28,31-55H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,25-23-,27-26-,30-29-
• InChIKey: MHRANQLURNVWTA-LOHWOUHUSA-O
• XLogP: 16.78
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.42
LogP ≤ 5	16.78
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-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165254592) is 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is MHRANQLURNVWTA-LOHWOUHUSA-O. The full InChI is InChI=1S/C57H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-35-37-39-41-43-45-47-49-52-62-54-56(55-64-66(60,61)63-53-51-58(3,4)5)65-57(59)50-48-46-44-42-40-38-36-34-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-27,29-30,56H,6-7,9,11-13,15,18,21,24,28,31-55H2,1-5H3/p+1/b10-8-,16-14-,19-17-,22-20-,25-23-,27-26-,30-29-.

What are the key properties of 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 945.42 g/mol, XLogP of 16.78, 49 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165254592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).