2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate

C10H14N2O4S — CID 3853422

IUPAC2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate
SMILESCN(C)C(=O)[n+]1ccc(CCS(=O)(=O)[O-])cc1
InChIInChI=1S/C10H14N2O4S/c1-11(2)10(13)12-6-3-9(4-7-12)5-8-17(14,15)16/h3-4,6-7H,5,8H2,1-2H3
InChIKeySJHHXGGXZKPIDE-UHFFFAOYSA-N
MW258.30 g/mol
LogP-0.41
Rot. Bonds3

About 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate

2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate (PubChem CID 3853422) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate
PubChem CID3853422
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate
SMILESCN(C)C(=O)[n+]1ccc(CCS(=O)(=O)[O-])cc1
InChIInChI=1S/C10H14N2O4S/c1-11(2)10(13)12-6-3-9(4-7-12)5-8-17(14,15)16/h3-4,6-7H,5,8H2,1-2H3
InChIKeySJHHXGGXZKPIDE-UHFFFAOYSA-N
XLogP-0.41
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate?
The IUPAC name of 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate (CID 3853422) is 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate.
What is the SMILES notation for 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate?
The canonical SMILES for 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate is CN(C)C(=O)[n+]1ccc(CCS(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate?
The InChIKey is SJHHXGGXZKPIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-11(2)10(13)12-6-3-9(4-7-12)5-8-17(14,15)16/h3-4,6-7H,5,8H2,1-2H3.
What are the key properties of 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate?
2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate has a molecular weight of 258.30 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonate is sourced from PubChem (CID 3853422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).