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

C47H93N2O6P — CID 138314253

IUPAC[(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-49(3,4)5)48-47(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,38,40,45-46,50H,6-29,31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b32-30+,40-38+
InChIKeyZLNZVPNPQNVDRK-MFZOHDJKSA-N
MW813.24 g/mol
LogP12.68
Rot. Bonds43

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

[(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138314253) has the molecular formula C47H93N2O6P and a molecular weight of 813.24 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138314253
Molecular FormulaC47H93N2O6P
Molecular Weight813.24 g/mol
Exact Mass812.68
IUPAC Name[(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-49(3,4)5)48-47(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,38,40,45-46,50H,6-29,31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b32-30+,40-38+
InChIKeyZLNZVPNPQNVDRK-MFZOHDJKSA-N
XLogP12.68
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.24
LogP ≤ 512.68
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

[(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-(tetracosanoylamino)tricosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138241362
[(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

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138314253) is [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZLNZVPNPQNVDRK-MFZOHDJKSA-N. The full InChI is InChI=1S/C47H93N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-46(50)45(44-55-56(52,53)54-43-42-49(3,4)5)48-47(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,38,40,45-46,50H,6-29,31,33-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b32-30+,40-38+.
What are the key properties of [(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(4E,8E)-3-hydroxy-2-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 813.24 g/mol, XLogP of 12.68, 43 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-(icosanoylamino)docosa-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138314253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).