(E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate

C19H16N2O — CID 135069440

IUPAC(E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCc1ccc(-c2cc[n+](/N=C(/[O-])c3ccccc3)cc2)cc1
InChIInChI=1S/C19H16N2O/c1-15-7-9-16(10-8-15)17-11-13-21(14-12-17)20-19(22)18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyUHQBFTHRGHSOEG-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.52
Rot. Bonds3

About (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate

(E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate (PubChem CID 135069440) has the molecular formula C19H16N2O and a molecular weight of 288.35 g/mol. Its IUPAC name is (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate.

Molecular Properties

Compound Name(E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
PubChem CID135069440
Molecular FormulaC19H16N2O
Molecular Weight288.35 g/mol
Exact Mass288.13
IUPAC Name(E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCc1ccc(-c2cc[n+](/N=C(/[O-])c3ccccc3)cc2)cc1
InChIInChI=1S/C19H16N2O/c1-15-7-9-16(10-8-15)17-11-13-21(14-12-17)20-19(22)18-5-3-2-4-6-18/h2-14H,1H3
InChIKeyUHQBFTHRGHSOEG-UHFFFAOYSA-N
XLogP2.52
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The IUPAC name of (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate (CID 135069440) is (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate.
What is the SMILES notation for (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The canonical SMILES for (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate is Cc1ccc(-c2cc[n+](/N=C(/[O-])c3ccccc3)cc2)cc1.
What is the InChIKey of (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The InChIKey is UHQBFTHRGHSOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O/c1-15-7-9-16(10-8-15)17-11-13-21(14-12-17)20-19(22)18-5-3-2-4-6-18/h2-14H,1H3.
What are the key properties of (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
(E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate has a molecular weight of 288.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate is sourced from PubChem (CID 135069440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).