[(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C77H155N2O6P — CID 164507185

IUPAC[(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H155N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-77(81)78-75(74-85-86(82,83)84-73-72-79(3,4)5)76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h68,70,75-76,80H,6-67,69,71-74H2,1-5H3,(H-,78,81,82,83)/b70-68+
InChIKeyZTKZZXLXYPSAOL-OGRMAOGYSA-N
MW1236.07 g/mol
LogP24.60
Rot. Bonds74

About [(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507185) has the molecular formula C77H155N2O6P and a molecular weight of 1236.07 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID164507185
Molecular FormulaC77H155N2O6P
Molecular Weight1236.07 g/mol
Exact Mass1235.16
IUPAC Name[(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C77H155N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-77(81)78-75(74-85-86(82,83)84-73-72-79(3,4)5)76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h68,70,75-76,80H,6-67,69,71-74H2,1-5H3,(H-,78,81,82,83)/b70-68+
InChIKeyZTKZZXLXYPSAOL-OGRMAOGYSA-N
XLogP24.60
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds74
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001236.07
LogP ≤ 524.60
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)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507185) is [(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZTKZZXLXYPSAOL-OGRMAOGYSA-N. The full InChI is InChI=1S/C77H155N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-77(81)78-75(74-85-86(82,83)84-73-72-79(3,4)5)76(80)70-68-66-64-62-60-58-56-54-52-50-48-46-44-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h68,70,75-76,80H,6-67,69,71-74H2,1-5H3,(H-,78,81,82,83)/b70-68+.
What are the key properties of [(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1236.07 g/mol, XLogP of 24.60, 74 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydroxy-2-(nonatriacontanoylamino)tritriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).