4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one

C26H45N3O — CID 160507940

IUPAC4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one
SMILESCCCCCCCCCc1nc[nH]c1CCCCCCCCC.O=c1cccc[nH]1
InChIInChI=1S/C21H40N2.C5H5NO/c1-3-5-7-9-11-13-15-17-20-21(23-19-22-20)18-16-14-12-10-8-6-4-2;7-5-3-1-2-4-6-5/h19H,3-18H2,1-2H3,(H,22,23);1-4H,(H,6,7)
InChIKeyQSQVINBZTAEWBQ-UHFFFAOYSA-N
MW415.67 g/mol
LogP7.37
Rot. Bonds16

About 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one

4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one (PubChem CID 160507940) has the molecular formula C26H45N3O and a molecular weight of 415.67 g/mol. Its IUPAC name is 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one.

Molecular Properties

Compound Name4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one
PubChem CID160507940
Molecular FormulaC26H45N3O
Molecular Weight415.67 g/mol
Exact Mass415.36
IUPAC Name4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one
SMILESCCCCCCCCCc1nc[nH]c1CCCCCCCCC.O=c1cccc[nH]1
InChIInChI=1S/C21H40N2.C5H5NO/c1-3-5-7-9-11-13-15-17-20-21(23-19-22-20)18-16-14-12-10-8-6-4-2;7-5-3-1-2-4-6-5/h19H,3-18H2,1-2H3,(H,22,23);1-4H,(H,6,7)
InChIKeyQSQVINBZTAEWBQ-UHFFFAOYSA-N
XLogP7.37
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,5-dioctadecyl-1H-imidazole
CID 141093260
4,5-dipentyl-1H-imidazole
CID 66778912
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CID 175013137
dioxotungsten;octane;1H-pyridin-2-one
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4,5-dihexyl-1H-imidazole;ethyl-bis(3-fluorophenyl)borane
CID 67927722
4-hexyl-5-hydroxy-1H-pyrimidin-6-one
CID 148952934
CID 161334491
CID 161334491
4-heptyl-5-methyl-1H-imidazole
CID 89069470
ethanol;bis(1H-pyridin-2-one)
CID 174827377
(211C)1H-pyridin-2-one
CID 11788262
dioctyl benzene-1,2-dicarboxylate;1H-pyridin-2-one
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CID 131852568

Frequently Asked Questions

What is the IUPAC name of 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one?
The IUPAC name of 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one (CID 160507940) is 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one.
What is the SMILES notation for 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one?
The canonical SMILES for 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one is CCCCCCCCCc1nc[nH]c1CCCCCCCCC.O=c1cccc[nH]1.
What is the InChIKey of 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one?
The InChIKey is QSQVINBZTAEWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2.C5H5NO/c1-3-5-7-9-11-13-15-17-20-21(23-19-22-20)18-16-14-12-10-8-6-4-2;7-5-3-1-2-4-6-5/h19H,3-18H2,1-2H3,(H,22,23);1-4H,(H,6,7).
What are the key properties of 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one?
4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one has a molecular weight of 415.67 g/mol, XLogP of 7.37, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-di(nonyl)-1H-imidazole;1H-pyridin-2-one is sourced from PubChem (CID 160507940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).