4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide

C20H18N3O3+ — CID 10927096

IUPAC4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide
SMILESCN(C(=O)[n+]1ccc(Cc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N3O3/c1-21(18-7-9-19(10-8-18)23(25)26)20(24)22-13-11-17(12-14-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3/q+1
InChIKeyHHCSIFYUTNCGKT-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.58
Rot. Bonds4

About 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide

4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide (PubChem CID 10927096) has the molecular formula C20H18N3O3+ and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide
PubChem CID10927096
Molecular FormulaC20H18N3O3+
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide
SMILESCN(C(=O)[n+]1ccc(Cc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H18N3O3/c1-21(18-7-9-19(10-8-18)23(25)26)20(24)22-13-11-17(12-14-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3/q+1
InChIKeyHHCSIFYUTNCGKT-UHFFFAOYSA-N
XLogP3.58
TPSA67.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide chloride
CID 10860124
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
N-methyl-N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 41161935
N-methyl-4-nitro-N-phenylaniline
CID 11287619
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
CID 2828884
N-benzyl-2-[benzyl(methyl)amino]-N-(4-nitrophenyl)acetamide
CID 23507484
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
N-[4-[acetyl(methyl)amino]phenyl]-2-(4-nitrophenyl)acetamide
CID 3250699
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]-N-(1-phenylbutyl)acetamide chloride
CID 78842427
1-[N-[(4-nitrophenyl)methyl]anilino]propan-2-ol
CID 51132768

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide?
The IUPAC name of 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide (CID 10927096) is 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide?
The canonical SMILES for 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide is CN(C(=O)[n+]1ccc(Cc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide?
The InChIKey is HHCSIFYUTNCGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N3O3/c1-21(18-7-9-19(10-8-18)23(25)26)20(24)22-13-11-17(12-14-22)15-16-5-3-2-4-6-16/h2-14H,15H2,1H3/q+1.
What are the key properties of 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide?
4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide has a molecular weight of 348.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-methyl-N-(4-nitrophenyl)pyridin-1-ium-1-carboxamide is sourced from PubChem (CID 10927096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).