[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C53H105N2O6P — CID 138259862

IUPAC[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-52(56)51(50-61-62(58,59)60-49-48-55(3,4)5)54-53(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h21,23,44,46,51-52,56H,6-20,22,24-43,45,47-50H2,1-5H3,(H-,54,57,58,59)/b23-21-,46-44+
InChIKeySEWFEIBSZOOROZ-XGMDHZNWSA-N
MW897.40 g/mol
LogP15.02
Rot. Bonds49

About [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138259862) has the molecular formula C53H105N2O6P and a molecular weight of 897.40 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID138259862
Molecular FormulaC53H105N2O6P
Molecular Weight897.40 g/mol
Exact Mass896.77
IUPAC Name[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C53H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-52(56)51(50-61-62(58,59)60-49-48-55(3,4)5)54-53(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h21,23,44,46,51-52,56H,6-20,22,24-43,45,47-50H2,1-5H3,(H-,54,57,58,59)/b23-21-,46-44+
InChIKeySEWFEIBSZOOROZ-XGMDHZNWSA-N
XLogP15.02
TPSA107.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.40
LogP ≤ 515.02
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'}

Analyze [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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Related Compounds

[(E)-3-hydroxy-2-[[(Z)-triacont-15-enoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138198803
[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxypentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138154587
[(E)-2-[[(Z)-dotriacont-17-enoyl]amino]-3-hydroxyhenicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138147571
[(E)-3-hydroxy-2-[[(Z)-octacos-13-enoyl]amino]tetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138218584
[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138118329
[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138308778
[(E)-2-[[(Z)-hentriacont-16-enoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138180667
[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138116596
[(E)-3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]henicos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138119867
[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138143658
[(E)-2-[[(Z)-hexadec-7-enoyl]amino]-3-hydroxytriacont-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 138152571
[(E,2S,3R)-2-[[(Z)-docos-13-enoyl]amino]-3-hydroxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52931177

Frequently Asked Questions

What is the IUPAC name of [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138259862) is [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SEWFEIBSZOOROZ-XGMDHZNWSA-N. The full InChI is InChI=1S/C53H105N2O6P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-32-34-36-38-40-42-44-46-52(56)51(50-61-62(58,59)60-49-48-55(3,4)5)54-53(57)47-45-43-41-39-37-35-33-30-23-21-19-17-15-13-11-9-7-2/h21,23,44,46,51-52,56H,6-20,22,24-43,45,47-50H2,1-5H3,(H-,54,57,58,59)/b23-21-,46-44+.
What are the key properties of [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 897.40 g/mol, XLogP of 15.02, 49 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]octacos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138259862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).