2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

C46H85NO7P+ — CID 134734654

About 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134734654) has the molecular formula C46H85NO7P+ and a molecular weight of 795.16 g/mol. Its IUPAC name is 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134734654
• Molecular Formula: C46H85NO7P+
• Molecular Weight: 795.16 g/mol
• Exact Mass: 794.61
• IUPAC Name: 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,38,41,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/p+1/b18-16-,24-22-,29-27-,35-33-,41-38+
• InChIKey: HCYYHDMAKLYNDP-AYYWLCDQSA-O
• XLogP: 13.29
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.16
LogP ≤ 5	13.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134734654) is 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(CO/C=C/CCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is HCYYHDMAKLYNDP-AYYWLCDQSA-O. The full InChI is InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h16,18,22,24,27,29,33,35,38,41,45H,6-15,17,19-21,23,25-26,28,30-32,34,36-37,39-40,42-44H2,1-5H3/p+1/b18-16-,24-22-,29-27-,35-33-,41-38+.

What are the key properties of 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 795.16 g/mol, XLogP of 13.29, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[2-[(4Z,7Z,10Z,13Z)-icosa-4,7,10,13-tetraenoyl]oxy-3-[(E)-octadec-1-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134734654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).