2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C46H85NO7P+ — CID 134765952

About 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134765952) has the molecular formula C46H85NO7P+ and a molecular weight of 795.16 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134765952
• Molecular Formula: C46H85NO7P+
• Molecular Weight: 795.16 g/mol
• Exact Mass: 794.61
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21,25,38,41,45H,6-8,10,12,14,16,18,20,22-24,26-37,39-40,42-44H2,1-5H3/p+1/b11-9+,15-13+,19-17+,25-21+,41-38+/t45-/m1/s1
• InChIKey: SBJQGSBALPCSEL-GEEHOHLYSA-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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134765952) is 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is SBJQGSBALPCSEL-GEEHOHLYSA-O. The full InChI is InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21,25,38,41,45H,6-8,10,12,14,16,18,20,22-24,26-37,39-40,42-44H2,1-5H3/p+1/b11-9+,15-13+,19-17+,25-21+,41-38+/t45-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]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-[(2R)-3-[(E)-icos-1-enoxy]-2-[(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134765952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).