[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H88NO6P — CID 24779422

About [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779422) has the molecular formula C44H88NO6P and a molecular weight of 758.16 g/mol. Its IUPAC name is [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 24779422
• Molecular Formula: C44H88NO6P
• Molecular Weight: 758.16 g/mol
• Exact Mass: 757.63
• IUPAC Name: [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C44H88NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,25,27,44H,6-19,21,23-24,26,28-43H2,1-5H3/b22-20-,27-25-/t44-/m1/s1
• InChIKey: RXVOSONMLRHQRN-HGRODOKNSA-N
• XLogP: 12.67
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.16
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
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 [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779422) is [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RXVOSONMLRHQRN-HGRODOKNSA-N. The full InChI is InChI=1S/C44H88NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-48-42-44(43-51-52(46,47)50-41-38-45(3,4)5)49-40-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20,22,25,27,44H,6-19,21,23-24,26,28-43H2,1-5H3/b22-20-,27-25-/t44-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 758.16 g/mol, XLogP of 12.67, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).