3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate

C11H16N2O4S — CID 4602875

IUPAC3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCN(C)C(=O)c1ccc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C11H16N2O4S/c1-12(2)11(14)10-5-3-6-13(9-10)7-4-8-18(15,16)17/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyWLFWCMAXZYBAGF-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.39
Rot. Bonds5

About 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate

3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 4602875) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate
PubChem CID4602875
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate
SMILESCN(C)C(=O)c1ccc[n+](CCCS(=O)(=O)[O-])c1
InChIInChI=1S/C11H16N2O4S/c1-12(2)11(14)10-5-3-6-13(9-10)7-4-8-18(15,16)17/h3,5-6,9H,4,7-8H2,1-2H3
InChIKeyWLFWCMAXZYBAGF-UHFFFAOYSA-N
XLogP-0.39
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide
CID 10009159
1-[8-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]octyl]-N,N-diethylpyridin-1-ium-3-carboxamide dibromide
CID 10009158
1-decyl-N,N-diethylpyridin-1-ium-3-carboxamide chloride
CID 44660229
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
CID 14009536
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
3-[3-[[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 152763482
1-[1-[2-[dimethylsulfamoyl(methyl)amino]ethyl]pyridin-1-ium-3-yl]ethanone
CID 20802805
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
3-[3-(1,1-dihexoxyethyl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 23539686
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 10934973
1-dodecylpyridin-1-ium-3-carboxamide iodide
CID 10598096

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate (CID 4602875) is 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate is CN(C)C(=O)c1ccc[n+](CCCS(=O)(=O)[O-])c1.
What is the InChIKey of 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is WLFWCMAXZYBAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-12(2)11(14)10-5-3-6-13(9-10)7-4-8-18(15,16)17/h3,5-6,9H,4,7-8H2,1-2H3.
What are the key properties of 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate?
3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 272.33 g/mol, XLogP of -0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 4602875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).