3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

C13H21N2O4S+ — CID 123140346

IUPAC3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCN(CC)C(=O)c1ccc[n+](CCCS(=O)(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-3-15(4-2)13(16)12-7-5-8-14(11-12)9-6-10-20(17,18)19/h5,7-8,11H,3-4,6,9-10H2,1-2H3/p+1
InChIKeyADBPXBUMJVOHEH-UHFFFAOYSA-O
MW301.39 g/mol
LogP0.73
Rot. Bonds7

About 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid

3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 123140346) has the molecular formula C13H21N2O4S+ and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID123140346
Molecular FormulaC13H21N2O4S+
Molecular Weight301.39 g/mol
Exact Mass301.12
IUPAC Name3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCN(CC)C(=O)c1ccc[n+](CCCS(=O)(=O)O)c1
InChIInChI=1S/C13H20N2O4S/c1-3-15(4-2)13(16)12-7-5-8-14(11-12)9-6-10-20(17,18)19/h5,7-8,11H,3-4,6,9-10H2,1-2H3/p+1
InChIKeyADBPXBUMJVOHEH-UHFFFAOYSA-O
XLogP0.73
TPSA78.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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
3-[3-(dimethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonate
CID 4602875
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
CID 14009536
1-benzyl-N,N-diethylpyridin-1-ium-3-carboxamide
CID 788076
3-[3-(3-iodopropyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20582448
4-[3-(N-anilino-C-methylcarbonimidoyl)pyridin-1-ium-1-yl]butane-1-sulfonic acid
CID 87597441
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
3-[3-[(2-bromoacetyl)amino]pyridin-1-ium-1-yl]propane-1-sulfonic acid
CID 20688354
benzenesulfonyl-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]azanide
CID 11493696
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid (CID 123140346) is 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is CCN(CC)C(=O)c1ccc[n+](CCCS(=O)(=O)O)c1.
What is the InChIKey of 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is ADBPXBUMJVOHEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N2O4S/c1-3-15(4-2)13(16)12-7-5-8-14(11-12)9-6-10-20(17,18)19/h5,7-8,11H,3-4,6,9-10H2,1-2H3/p+1.
What are the key properties of 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid?
3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 301.39 g/mol, XLogP of 0.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylcarbamoyl)pyridin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 123140346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).