[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H88NO7P — CID 53480755

About [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 53480755) has the molecular formula C46H88NO7P and a molecular weight of 798.18 g/mol. Its IUPAC name is [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 53480755
• Molecular Formula: C46H88NO7P
• Molecular Weight: 798.18 g/mol
• Exact Mass: 797.63
• IUPAC Name: [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C\CCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,38,41,45H,6-16,18,21,23-37,39-40,42-44H2,1-5H3/b19-17-,22-20-,41-38-/t45-/m1/s1
• InChIKey: ZNEQNSFFFRUHCV-LUDJTAFBSA-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': '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)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 53480755) is [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C\CCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZNEQNSFFFRUHCV-LUDJTAFBSA-N. The full InChI is InChI=1S/C46H88NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,38,41,45H,6-16,18,21,23-37,39-40,42-44H2,1-5H3/b19-17-,22-20-,41-38-/t45-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 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)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 53480755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).