[(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C49H99N2O6P — CID 138282611

IUPAC[(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h40,42,47-48,52H,6-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b42-40+
InChIKeyVRAWSAPVSSLIRI-MZBAEZDSSA-N
MW843.31 g/mol
LogP13.68
Rot. Bonds46

About [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138282611) has the molecular formula C49H99N2O6P and a molecular weight of 843.31 g/mol. Its IUPAC name is [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138282611
Molecular FormulaC49H99N2O6P
Molecular Weight843.31 g/mol
Exact Mass842.72
IUPAC Name[(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h40,42,47-48,52H,6-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b42-40+
InChIKeyVRAWSAPVSSLIRI-MZBAEZDSSA-N
XLogP13.68
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.31
LogP ≤ 513.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[(2S,3R)-2-(dodecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 171323421
[(2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 171317843
[(E)-2-(docosanoylamino)-3-hydroxyhexacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138231840
[(E)-3-hydroxy-2-(tetratriacontanoylamino)docos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138311211
[(E)-3-hydroxy-2-(pentadecanoylamino)triacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138220257
[(E)-3-hydroxy-2-(tridecanoylamino)nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208068
[(E,2S,3R)-2-(decanoylamino)-3-hydroxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134735913
[(E)-3-hydroxy-2-(pentacosanoylamino)icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241222
[(E)-2-(docosanoylamino)-3-hydroxyoctacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138122106
[(E)-3-hydroxy-2-(pentadecanoylamino)pentacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138193245
[(E)-3-hydroxy-2-(tricosanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138266111
[(E)-2-(hexadecanoylamino)-3-hydroxydocos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138178301

Frequently Asked Questions

What is the IUPAC name of [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138282611) is [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VRAWSAPVSSLIRI-MZBAEZDSSA-N. The full InChI is InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2/h40,42,47-48,52H,6-39,41,43-46H2,1-5H3,(H-,50,53,54,55)/b42-40+.
What are the key properties of [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 843.31 g/mol, XLogP of 13.68, 46 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(hexacosanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138282611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).