(E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate

C19H16N2O2 — CID 135069441

IUPAC(E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCOc1ccc(-c2cccc[n+]2/N=C(/[O-])c2ccccc2)cc1
InChIInChI=1S/C19H16N2O2/c1-23-17-12-10-15(11-13-17)18-9-5-6-14-21(18)20-19(22)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyCGHCXDLBXHQRRJ-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.22
Rot. Bonds4

About (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate

(E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate (PubChem CID 135069441) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate.

Molecular Properties

Compound Name(E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
PubChem CID135069441
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name(E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCOc1ccc(-c2cccc[n+]2/N=C(/[O-])c2ccccc2)cc1
InChIInChI=1S/C19H16N2O2/c1-23-17-12-10-15(11-13-17)18-9-5-6-14-21(18)20-19(22)16-7-3-2-4-8-16/h2-14H,1H3
InChIKeyCGHCXDLBXHQRRJ-UHFFFAOYSA-N
XLogP2.22
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.22
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

(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate
CID 177427763
2-(4-methoxyphenyl)-1-methylpyridin-1-ium iodide
CID 12957521
1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
4-(4-methoxyphenyl)-1-methyl-2,6-diphenylpyridin-1-ium
CID 2326756
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648
1-(4-methoxyphenyl)pyridin-1-ium;dihydrochloride
CID 175485719
1-methoxy-4-[(E)-2-(4-methoxyphenyl)sulfanyl-1,2-diphenylethenyl]sulfanylbenzene
CID 14909159
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
(4-methoxyphenyl)-phenylmethanimine
CID 10856767
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
2-[4-(4-methoxyphenyl)-2,6-diphenylphenyl]-1-methylpyridin-1-ium
CID 10482035

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The IUPAC name of (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate (CID 135069441) is (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate.
What is the SMILES notation for (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The canonical SMILES for (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate is COc1ccc(-c2cccc[n+]2/N=C(/[O-])c2ccccc2)cc1.
What is the InChIKey of (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
The InChIKey is CGHCXDLBXHQRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-23-17-12-10-15(11-13-17)18-9-5-6-14-21(18)20-19(22)16-7-3-2-4-8-16/h2-14H,1H3.
What are the key properties of (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate?
(E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate has a molecular weight of 304.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-methoxyphenyl)pyridin-1-ium-1-yl]benzenecarboximidate is sourced from PubChem (CID 135069441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).