4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid

C17H22N3O3S+ — CID 87597441

IUPAC4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCC(=NNc1ccccc1)c1ccc[n+](CCCCS(=O)(=O)O)c1
InChIInChI=1S/C17H21N3O3S/c1-15(18-19-17-9-3-2-4-10-17)16-8-7-12-20(14-16)11-5-6-13-24(21,22)23/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3/p+1
InChIKeyUDUFPTZICZFDII-UHFFFAOYSA-O
MW348.45 g/mol
LogP2.48
Rot. Bonds8

About 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid

4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 87597441) has the molecular formula C17H22N3O3S+ and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
PubChem CID87597441
Molecular FormulaC17H22N3O3S+
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
SMILESCC(=NNc1ccccc1)c1ccc[n+](CCCCS(=O)(=O)O)c1
InChIInChI=1S/C17H21N3O3S/c1-15(18-19-17-9-3-2-4-10-17)16-8-7-12-20(14-16)11-5-6-13-24(21,22)23/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3/p+1
InChIKeyUDUFPTZICZFDII-UHFFFAOYSA-O
XLogP2.48
TPSA82.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 123140346
ethane;N-[(Z)-1-phenylethylideneamino]aniline
CID 91599108
3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20688354
4-[2-[(E)-(phenylhydrazinylidene)methyl]pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 87598434
4-(4-methylpyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 13169114
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
N-(1-pyridin-1-ium-3-ylethylideneamino)aniline chloride
CID 136666115
4-(4-methylsulfanylperoxypyridin-1-ium-1-yl)butane-1-sulfonic acid
CID 140687182
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
N-[4-(N-anilino-C-methylcarbonimidoyl)phenyl]benzamide
CID 3561745
4-[4-(hexadecylcarbamoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 102130265

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The IUPAC name of 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid (CID 87597441) is 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid.
What is the SMILES notation for 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The canonical SMILES for 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid is CC(=NNc1ccccc1)c1ccc[n+](CCCCS(=O)(=O)O)c1.
What is the InChIKey of 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid?
The InChIKey is UDUFPTZICZFDII-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N3O3S/c1-15(18-19-17-9-3-2-4-10-17)16-8-7-12-20(14-16)11-5-6-13-24(21,22)23/h2-4,7-10,12,14,19H,5-6,11,13H2,1H3/p+1.
What are the key properties of 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid?
4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 348.45 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 87597441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).