[(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H88NO8P — CID 134745467

About [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134745467) has the molecular formula C46H88NO8P and a molecular weight of 814.18 g/mol. Its IUPAC name is [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134745467
• Molecular Formula: C46H88NO8P
• Molecular Weight: 814.18 g/mol
• Exact Mass: 813.62
• IUPAC Name: [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h16,18,29,31,44H,6-15,17,19-28,30,32-43H2,1-5H3/b18-16+,31-29+/t44-/m1/s1
• InChIKey: KWZXKFLOSPQVFL-IUTVEWGISA-N
• XLogP: 12.50
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.18
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134745467) is [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC/C=C/CCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KWZXKFLOSPQVFL-IUTVEWGISA-N. The full InChI is InChI=1S/C46H88NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-26-28-30-32-34-36-38-45(48)52-42-44(43-54-56(50,51)53-41-40-47(3,4)5)55-46(49)39-37-35-33-31-29-27-24-21-19-17-15-13-11-9-7-2/h16,18,29,31,44H,6-15,17,19-28,30,32-43H2,1-5H3/b18-16+,31-29+/t44-/m1/s1.

What are the key properties of [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 814.18 g/mol, XLogP of 12.50, 42 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(E)-icos-13-enoyl]oxy-2-[(E)-octadec-6-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134745467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).