1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium

C19H17N2O2+ — CID 59785747

IUPAC1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
SMILESCc1cc[n+](Cc2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N2O2/c1-15-11-12-20(13-16-5-3-2-4-6-16)14-19(15)17-7-9-18(10-8-17)21(22)23/h2-12,14H,13H2,1H3/q+1
InChIKeyWEPGBNOKNHLEGP-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.91
Rot. Bonds4

About 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium

1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium (PubChem CID 59785747) has the molecular formula C19H17N2O2+ and a molecular weight of 305.36 g/mol. Its IUPAC name is 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium.

Molecular Properties

Compound Name1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
PubChem CID59785747
Molecular FormulaC19H17N2O2+
Molecular Weight305.36 g/mol
Exact Mass305.13
IUPAC Name1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium
SMILESCc1cc[n+](Cc2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H17N2O2/c1-15-11-12-20(13-16-5-3-2-4-6-16)14-19(15)17-7-9-18(10-8-17)21(22)23/h2-12,14H,13H2,1H3/q+1
InChIKeyWEPGBNOKNHLEGP-UHFFFAOYSA-N
XLogP3.91
TPSA47.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium
CID 8857638
1-[(4-nitrophenyl)methyl]pyridin-1-ium-3-carboxylic acid
CID 900978
1,4-bis[(4-nitrophenyl)methyl]pyridin-1-ium
CID 4610547
1-benzyl-3-methyl-4-(4-nitrophenyl)triazol-1-ium
CID 102130986
N,N-dimethyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium-4-amine
CID 8865322
2-(1-benzyl-4-methylpyridin-1-ium-3-yl)oxyethanol
CID 156699587
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
CID 142406755
1-benzyl-4-bromo-3-methylpyridin-1-ium
CID 156864284
N-[(4-methylphenyl)methyl]-N-[(4-nitrophenyl)methyl]-1-phenylmethanamine
CID 118070261
1-benzyl-3-methyl-2-(4-nitrophenyl)pyrrole
CID 12677227
nitrobenzene;phenylmethanol
CID 160558550

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium?
The IUPAC name of 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium (CID 59785747) is 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium.
What is the SMILES notation for 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium?
The canonical SMILES for 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium is Cc1cc[n+](Cc2ccccc2)cc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium?
The InChIKey is WEPGBNOKNHLEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O2/c1-15-11-12-20(13-16-5-3-2-4-6-16)14-19(15)17-7-9-18(10-8-17)21(22)23/h2-12,14H,13H2,1H3/q+1.
What are the key properties of 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium?
1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium has a molecular weight of 305.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyl-3-(4-nitrophenyl)pyridin-1-ium is sourced from PubChem (CID 59785747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).