[(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H88NO7P — CID 134748496

About [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134748496) has the molecular formula C46H88NO7P and a molecular weight of 798.18 g/mol. Its IUPAC name is [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134748496
• Molecular Formula: C46H88NO7P
• Molecular Weight: 798.18 g/mol
• Exact Mass: 797.63
• IUPAC Name: [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C46H88NO7P/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/h33,35,37-39,41,45H,6-32,34,36,40,42-44H2,1-5H3/b35-33+,39-37+,41-38+/t45-/m1/s1
• InChIKey: LYJLXENOPKOHQY-VIXNYEFXSA-N
• XLogP: 13.10
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.18
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134748496) is [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/C=C/C(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is LYJLXENOPKOHQY-VIXNYEFXSA-N. The full InChI is InChI=1S/C46H88NO7P/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/h33,35,37-39,41,45H,6-32,34,36,40,42-44H2,1-5H3/b35-33+,39-37+,41-38+/t45-/m1/s1.

What are the key properties of [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 798.18 g/mol, XLogP of 13.10, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[(E)-icos-1-enoxy]-2-[(2E,4E)-octadeca-2,4-dienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134748496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).