2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C52H93NO7P+ — CID 165274382

About 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 165274382) has the molecular formula C52H93NO7P+ and a molecular weight of 875.29 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165274382
• Molecular Formula: C52H93NO7P+
• Molecular Weight: 875.29 g/mol
• Exact Mass: 874.67
• IUPAC Name: 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C52H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-52(54)60-51(50-59-61(55,56)58-48-46-53(3,4)5)49-57-47-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-27,29,31,35,37,51H,6-7,9,11-13,15,17-19,24-25,28,30,32-34,36,38-50H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,27-26-,31-29-,37-35-
• InChIKey: PITXGEBLSIYMFK-IVYXVQLVSA-O
• XLogP: 14.83
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.29
LogP ≤ 5	14.83
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-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 165274382) is 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC(COCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is PITXGEBLSIYMFK-IVYXVQLVSA-O. The full InChI is InChI=1S/C52H92NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-33-35-37-39-41-43-45-52(54)60-51(50-59-61(55,56)58-48-46-53(3,4)5)49-57-47-44-42-40-38-36-34-32-30-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20-23,26-27,29,31,35,37,51H,6-7,9,11-13,15,17-19,24-25,28,30,32-34,36,38-50H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,27-26-,31-29-,37-35-.

What are the key properties of 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 875.29 g/mol, XLogP of 14.83, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(Z)-icos-11-enoxy]-2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165274382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).