N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide

C19H17N4O3+ — CID 5109198

IUPACN-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C19H16N4O3/c1-22-12-10-17(11-13-22)20-15-4-6-16(7-5-15)21-19(24)14-2-8-18(9-3-14)23(25)26/h2-13H,1H3,(H,21,24)/p+1
InChIKeyUUHFSDOHLKXJTC-UHFFFAOYSA-O
MW349.37 g/mol
LogP3.42
Rot. Bonds5

About N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide

N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide (PubChem CID 5109198) has the molecular formula C19H17N4O3+ and a molecular weight of 349.37 g/mol. Its IUPAC name is N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide
PubChem CID5109198
Molecular FormulaC19H17N4O3+
Molecular Weight349.37 g/mol
Exact Mass349.13
IUPAC NameN-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide
SMILESC[n+]1ccc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C19H16N4O3/c1-22-12-10-17(11-13-22)20-15-4-6-16(7-5-15)21-19(24)14-2-8-18(9-3-14)23(25)26/h2-13H,1H3,(H,21,24)/p+1
InChIKeyUUHFSDOHLKXJTC-UHFFFAOYSA-O
XLogP3.42
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride
CID 86621639
4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide
CID 67199735
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
4-fluoro-N-[4-(4-nitrophenyl)phenyl]benzamide
CID 579434
4-(aminomethyl)-N-(4-nitrophenyl)benzamide
CID 43426870
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027
4-nitro-N-[4-[1-[4-[(4-nitrobenzoyl)amino]phenyl]-1-phenylethyl]phenyl]benzamide
CID 5091426
N-[4-[acetyl(methyl)amino]phenyl]-4-nitrobenzamide
CID 675941
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide?
The IUPAC name of N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide (CID 5109198) is N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide is C[n+]1ccc(Nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide?
The InChIKey is UUHFSDOHLKXJTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N4O3/c1-22-12-10-17(11-13-22)20-15-4-6-16(7-5-15)21-19(24)14-2-8-18(9-3-14)23(25)26/h2-13H,1H3,(H,21,24)/p+1.
What are the key properties of N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide?
N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide has a molecular weight of 349.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-nitrobenzamide is sourced from PubChem (CID 5109198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).