(Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate

C21H18N2O3 — CID 24862453

IUPAC(Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCOC(=O)c1ccc(Cc2cccc[n+]2/N=C(\[O-])c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3/c1-26-21(25)18-12-10-16(11-13-18)15-19-9-5-6-14-23(19)22-20(24)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeySXRYFRJXOUCHFO-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.92
Rot. Bonds5

About (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate

(Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate (PubChem CID 24862453) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate.

Molecular Properties

Compound Name(Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate
PubChem CID24862453
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name(Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate
SMILESCOC(=O)c1ccc(Cc2cccc[n+]2/N=C(\[O-])c2ccccc2)cc1
InChIInChI=1S/C21H18N2O3/c1-26-21(25)18-12-10-16(11-13-18)15-19-9-5-6-14-23(19)22-20(24)17-7-3-2-4-8-17/h2-14H,15H2,1H3
InChIKeySXRYFRJXOUCHFO-UHFFFAOYSA-N
XLogP1.92
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-N-[2-(4-methoxycarbonylphenyl)pyridin-1-ium-1-yl]benzenecarboximidate
CID 135068938
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
ethane;methoxymethane;methyl benzoate
CID 90999424
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
(Z)-N-[2-[(E)-2-(4-methoxyphenyl)ethenyl]pyridin-1-ium-1-yl]benzenecarboximidate
CID 177427763
methyl 4-[(3-oxo-3-phenylpropylidene)amino]benzoate
CID 91896741
methyl 4-[[phenyl(phenyldiazenyl)methylidene]amino]benzoate
CID 20833878
3-(4-methoxycarbonylphenyl)-2-oxopropanoic acid
CID 15044862
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[(2-methylquinolin-4-yl)methyl]benzoate
CID 22282550

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate?
The IUPAC name of (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate (CID 24862453) is (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate.
What is the SMILES notation for (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate?
The canonical SMILES for (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate is COC(=O)c1ccc(Cc2cccc[n+]2/N=C(\[O-])c2ccccc2)cc1.
What is the InChIKey of (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate?
The InChIKey is SXRYFRJXOUCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-26-21(25)18-12-10-16(11-13-18)15-19-9-5-6-14-23(19)22-20(24)17-7-3-2-4-8-17/h2-14H,15H2,1H3.
What are the key properties of (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate?
(Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate has a molecular weight of 346.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-1-yl]benzenecarboximidate is sourced from PubChem (CID 24862453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).