(4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate

C15H17N3O — CID 14687128

IUPAC(4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate
SMILESCCCCc1ccc[n+](/N=C(\[O-])c2ccncc2)c1
InChIInChI=1S/C15H17N3O/c1-2-3-5-13-6-4-11-18(12-13)17-15(19)14-7-9-16-10-8-14/h4,6-12H,2-3,5H2,1H3
InChIKeyRVXIKUSIJOKFLD-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.28
Rot. Bonds5

About (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate

(4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate (PubChem CID 14687128) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate.

Molecular Properties

Compound Name(4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate
PubChem CID14687128
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name(4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate
SMILESCCCCc1ccc[n+](/N=C(\[O-])c2ccncc2)c1
InChIInChI=1S/C15H17N3O/c1-2-3-5-13-6-4-11-18(12-13)17-15(19)14-7-9-16-10-8-14/h4,6-12H,2-3,5H2,1H3
InChIKeyRVXIKUSIJOKFLD-UHFFFAOYSA-N
XLogP1.28
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1E)-4-butyl-N-(4-ethylpyridin-1-ium-1-yl)benzenecarboximidate
CID 10493183
3-butyl-1-oxidopyridin-1-ium
CID 573221
3-butyl-1-ethylpyridin-1-ium fluoride
CID 171571607
3-butyl-1-octylpyridin-1-ium acetate
CID 171569545
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-butyl-1-ethylpyridin-1-ium cyanide
CID 171570730
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-heptylpyridin-1-ium
CID 69397498
3-butyl-1-pentylpyridin-1-ium fluoride
CID 171571112
bis(dibutyltin(2+));bis((4Z)-N-oxidopyridine-4-carboximidate)
CID 71510053
3-butyl-1-prop-2-enylpyridin-1-ium chloride
CID 138756865

Frequently Asked Questions

What is the IUPAC name of (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate?
The IUPAC name of (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate (CID 14687128) is (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate.
What is the SMILES notation for (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate?
The canonical SMILES for (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate is CCCCc1ccc[n+](/N=C(\[O-])c2ccncc2)c1.
What is the InChIKey of (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate?
The InChIKey is RVXIKUSIJOKFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-2-3-5-13-6-4-11-18(12-13)17-15(19)14-7-9-16-10-8-14/h4,6-12H,2-3,5H2,1H3.
What are the key properties of (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate?
(4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate has a molecular weight of 255.32 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-N-(3-butylpyridin-1-ium-1-yl)pyridine-4-carboximidate is sourced from PubChem (CID 14687128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).