[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate

C14H17N2O3S+ — CID 57196524

IUPAC[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C14H17N2O3S/c1-12-4-6-14(7-5-12)20(17,18)19-16-10-8-13(9-11-16)15(2)3/h4-11H,1-3H3/q+1
InChIKeyKYIYWEZKDLJAHH-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.17
Rot. Bonds4

About [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate

[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate (PubChem CID 57196524) has the molecular formula C14H17N2O3S+ and a molecular weight of 293.37 g/mol. Its IUPAC name is [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
PubChem CID57196524
Molecular FormulaC14H17N2O3S+
Molecular Weight293.37 g/mol
Exact Mass293.10
IUPAC Name[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[n+]2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C14H17N2O3S/c1-12-4-6-14(7-5-12)20(17,18)19-16-10-8-13(9-11-16)15(2)3/h4-11H,1-3H3/q+1
InChIKeyKYIYWEZKDLJAHH-UHFFFAOYSA-N
XLogP1.17
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(dimethylamino)pyridin-1-ium-1-yl] benzenesulfonate
CID 3351197
pyridin-1-ium-1-yl 4-methylbenzenesulfonate
CID 14967159
(4-ethenylpyridin-1-ium-1-yl) 4-methylbenzenesulfonate
CID 87212308
bis[4-(dimethylamino)phenyl]methyl 4-methylbenzenesulfonate
CID 88686253
bis-(4-methylphenyl)sulfonyloxystibanyl 4-methylbenzenesulfonate
CID 16703717
silyloxy 4-methylbenzenesulfonate
CID 131716836
1-N,1-N,4-N-trimethyl-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 18736513
methyl 4-methylbenzenesulfonate;hydrofluoride
CID 158630886
methyl 4-methylbenzenesulfonate;phosphane
CID 87524862
amino 4-methylbenzenesulfonate
CID 10965249
methyl 4-methylbenzenesulfonate;zinc
CID 174756808
4-[1-(2-ethylhexoxy)pyridin-1-ium-4-yl]-N,N-dimethylaniline;4-methylbenzenesulfonate
CID 161393974

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate (CID 57196524) is [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[n+]2ccc(N(C)C)cc2)cc1.
What is the InChIKey of [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate?
The InChIKey is KYIYWEZKDLJAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N2O3S/c1-12-4-6-14(7-5-12)20(17,18)19-16-10-8-13(9-11-16)15(2)3/h4-11H,1-3H3/q+1.
What are the key properties of [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate?
[4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate has a molecular weight of 293.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)pyridin-1-ium-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57196524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).