(1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate

C18H22N2O — CID 10493183

IUPAC(1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate
SMILESCCCCc1ccc(/C([O-])=N\[n+]2ccc(CC)cc2)cc1
InChIInChI=1S/C18H22N2O/c1-3-5-6-16-7-9-17(10-8-16)18(21)19-20-13-11-15(4-2)12-14-20/h7-14H,3-6H2,1-2H3
InChIKeyPLTXERODUQNYTJ-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.45
Rot. Bonds6

About (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate

(1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate (PubChem CID 10493183) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate.

Molecular Properties

Compound Name(1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate
PubChem CID10493183
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate
SMILESCCCCc1ccc(/C([O-])=N\[n+]2ccc(CC)cc2)cc1
InChIInChI=1S/C18H22N2O/c1-3-5-6-16-7-9-17(10-8-16)18(21)19-20-13-11-15(4-2)12-14-20/h7-14H,3-6H2,1-2H3
InChIKeyPLTXERODUQNYTJ-UHFFFAOYSA-N
XLogP2.45
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate
CID 14687128
CID 101297352
CID 101297352
1-butyl-4-(4-ethylphenyl)benzene;ethane
CID 145367281
4-butyl-1-methylpyridin-1-ium fluoride
CID 171569947
1-butyl-4-[(3Z)-5-(4-ethylphenyl)-3,4-difluorohexa-1,3,5-trien-2-yl]benzene
CID 118911708
1-ethyl-4-octacosylbenzene
CID 175218304
1-butyl-4-[3-(4-butylphenyl)buta-1,3-dien-2-yl]benzene
CID 122396068
1-butyl-4-methylbenzene;1-ethyl-4-methylbenzene;1-methyl-4-propylbenzene
CID 159106327
(4-butylphenyl)-(4-hydroxyphenyl)methanone
CID 22132679
4-butyl-N'-hydroxybenzenecarboximidamide
CID 7018220
1-butyl-4-ethylbenzene;ethane;1-ethyl-4-propan-2-ylbenzene;methane
CID 176687496
4-butylbenzoic acid;zinc
CID 175174767

Frequently Asked Questions

What is the IUPAC name of (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate?
The IUPAC name of (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate (CID 10493183) is (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate.
What is the SMILES notation for (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate?
The canonical SMILES for (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate is CCCCc1ccc(/C([O-])=N\[n+]2ccc(CC)cc2)cc1.
What is the InChIKey of (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate?
The InChIKey is PLTXERODUQNYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-3-5-6-16-7-9-17(10-8-16)18(21)19-20-13-11-15(4-2)12-14-20/h7-14H,3-6H2,1-2H3.
What are the key properties of (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate?
(1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate has a molecular weight of 282.39 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate is sourced from PubChem (CID 10493183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).