[(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H92NO7P — CID 134762572

IUPAC[(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92NO7P/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/h38,41,45H,6-37,39-40,42-44H2,1-5H3/b41-38+/t45-/m1/s1
InChIKeyQWVYUFKGZQQYHH-HFKGEBHZSA-N
MW802.22 g/mol
LogP13.55
Rot. Bonds44

About [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134762572) has the molecular formula C46H92NO7P and a molecular weight of 802.22 g/mol. Its IUPAC name is [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID134762572
Molecular FormulaC46H92NO7P
Molecular Weight802.22 g/mol
Exact Mass801.66
IUPAC Name[(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H92NO7P/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/h38,41,45H,6-37,39-40,42-44H2,1-5H3/b41-38+/t45-/m1/s1
InChIKeyQWVYUFKGZQQYHH-HFKGEBHZSA-N
XLogP13.55
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.22
LogP ≤ 513.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-decanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740427
[(2R)-3-[(Z)-octadec-1-enoxy]-2-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923926
[(2R)-3-[(E)-hexadec-1-enoxy]-2-nonadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134750267
[2-hexadecanoyloxy-3-[(Z)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480705
[(2R)-3-[(Z)-hexadec-1-enoxy]-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923902
[(2R)-2-[(Z)-icos-11-enoyl]oxy-3-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480755
[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(1Z,9Z)-octadeca-1,9-dienoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480829
[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134749317
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 53480689
[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(Z)-icos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52923904
[(2R)-3-[(E)-hexadec-1-enoxy]-2-[(E)-hexadec-7-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134732785
[(2R)-3-[(E)-octadec-1-enoxy]-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134740538

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134762572) is [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QWVYUFKGZQQYHH-HFKGEBHZSA-N. The full InChI is InChI=1S/C46H92NO7P/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/h38,41,45H,6-37,39-40,42-44H2,1-5H3/b41-38+/t45-/m1/s1.
What are the key properties of [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 802.22 g/mol, XLogP of 13.55, 44 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-icosanoyloxy-3-[(E)-octadec-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134762572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).