2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C56H103NO7P+ — CID 165181312

About 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165181312) has the molecular formula C56H103NO7P+ and a molecular weight of 933.41 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165181312
• Molecular Formula: C56H103NO7P+
• Molecular Weight: 933.41 g/mol
• Exact Mass: 932.75
• IUPAC Name: 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C56H102NO7P/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/h9,11,15,17-18,20-21,23-25,27-28,55H,6-8,10,12-14,16,19,22,26,29-54H2,1-5H3/p+1/b11-9-,17-15-,20-18-,23-21-,25-24-,28-27-
• InChIKey: ACIIKDALEHZQKE-CHIWSELWSA-O
• XLogP: 16.61
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	933.41
LogP ≤ 5	16.61
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-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165181312) is 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC/C=C\C/C=C\C/C=C\CCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ACIIKDALEHZQKE-CHIWSELWSA-O. The full InChI is InChI=1S/C56H102NO7P/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/h9,11,15,17-18,20-21,23-25,27-28,55H,6-8,10,12-14,16,19,22,26,29-54H2,1-5H3/p+1/b11-9-,17-15-,20-18-,23-21-,25-24-,28-27-.

What are the key properties of 2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-3-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 933.41 g/mol, XLogP of 16.61, 49 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-[(14Z,17Z,20Z)-octacosa-14,17,20-trienoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165181312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).