2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C56H99NO7P+ — CID 165220669

About 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165220669) has the molecular formula C56H99NO7P+ and a molecular weight of 929.38 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165220669
• Molecular Formula: C56H99NO7P+
• Molecular Weight: 929.38 g/mol
• Exact Mass: 928.72
• IUPAC Name: 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]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\C/C=C\CC
• InChI: InChI=1S/C56H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,28-29,55H,6-7,12-13,18-19,24,27,30-54H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-
• InChIKey: HDJTXPIKGDZUFD-UBSPORDOSA-O
• XLogP: 16.17
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.38
LogP ≤ 5	16.17
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-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165220669) is 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]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\C/C=C\CC.

What is the InChIKey of 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HDJTXPIKGDZUFD-UBSPORDOSA-O. The full InChI is InChI=1S/C56H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-48-51-61-53-55(54-63-65(59,60)62-52-50-57(3,4)5)64-56(58)49-47-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25-26,28-29,55H,6-7,12-13,18-19,24,27,30-54H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,26-25-,29-28-.

What are the key properties of 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 929.38 g/mol, XLogP of 16.17, 47 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(13Z,16Z,19Z,22Z,25Z)-octacosa-13,16,19,22,25-pentaenoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165220669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).