[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C52H103N2O6P — CID 138241362

IUPAC[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-52(56)53-50(49-60-61(57,58)59-48-47-54(3,4)5)51(55)45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h35,37,43,45,50-51,55H,6-34,36,38-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b37-35+,45-43+
InChIKeyPZOOZUSQRLIQDD-KYMFGILKSA-N
MW883.38 g/mol
LogP14.63
Rot. Bonds48

About [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138241362) has the molecular formula C52H103N2O6P and a molecular weight of 883.38 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138241362
Molecular FormulaC52H103N2O6P
Molecular Weight883.38 g/mol
Exact Mass882.76
IUPAC Name[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-52(56)53-50(49-60-61(57,58)59-48-47-54(3,4)5)51(55)45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h35,37,43,45,50-51,55H,6-34,36,38-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b37-35+,45-43+
InChIKeyPZOOZUSQRLIQDD-KYMFGILKSA-N
XLogP14.63
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.38
LogP ≤ 514.63
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

[(4E,8E)-2-(hexacosanoylamino)-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138289241
[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxyhenicosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138168757
[(4E,8E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138246208
[(4E,8E)-3-hydroxy-2-[[(Z)-octatriacont-21-enoyl]amino]docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138285261
[(4E,8E,12E)-3-hydroxy-2-(tetracontanoylamino)docosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138164882
[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138124626
[(4E,8E)-3-hydroxy-2-(tetracontanoylamino)tetracosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138249897
[(4E,8E,12E)-3-hydroxy-2-(tritriacontanoylamino)hexacosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138208257
[(4E,8E,12E)-2-(hexatriacontanoylamino)-3-hydroxyicosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138307029
[(4E,8E,12E)-3-hydroxy-2-[[(Z)-tritriacont-18-enoyl]amino]icosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138295081
[(2S,3R,4E,8E)-2-(henicosanoylamino)-3-hydroxytetradeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134760708
[(4E,8E)-3-hydroxy-2-(pentatriacontanoylamino)pentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138138837

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138241362) is [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is PZOOZUSQRLIQDD-KYMFGILKSA-N. The full InChI is InChI=1S/C52H103N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-52(56)53-50(49-60-61(57,58)59-48-47-54(3,4)5)51(55)45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-2/h35,37,43,45,50-51,55H,6-34,36,38-42,44,46-49H2,1-5H3,(H-,53,56,57,58)/b37-35+,45-43+.
What are the key properties of [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 883.38 g/mol, XLogP of 14.63, 48 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,8E)-3-hydroxy-2-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138241362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).