3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid

C15H18NO3S+ — CID 142725558

IUPAC3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid
SMILESCC[n+]1cccc(C)c1-c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C15H17NO3S/c1-4-16-9-5-6-12(3)15(16)14-10-13(20(17,18)19)8-7-11(14)2/h5-10H,4H2,1-3H3/p+1
InChIKeyWNKZAPWTCAEWFQ-UHFFFAOYSA-O
MW292.38 g/mol
LogP2.52
Rot. Bonds3

About 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid

3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid (PubChem CID 142725558) has the molecular formula C15H18NO3S+ and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid
PubChem CID142725558
Molecular FormulaC15H18NO3S+
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid
SMILESCC[n+]1cccc(C)c1-c1cc(S(=O)(=O)O)ccc1C
InChIInChI=1S/C15H17NO3S/c1-4-16-9-5-6-12(3)15(16)14-10-13(20(17,18)19)8-7-11(14)2/h5-10H,4H2,1-3H3/p+1
InChIKeyWNKZAPWTCAEWFQ-UHFFFAOYSA-O
XLogP2.52
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

3,4-dimethylbenzenesulfonic acid;iron
CID 174654800
3,4-dimethylbenzenesulfonic acid;hydrate
CID 155773835
calcium;3,4-dimethylbenzenesulfonic acid;hydride
CID 173320059
bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 126959045
4-butyl-3-methylbenzenesulfonic acid
CID 21407834
calcium;3-chloro-4-methylbenzenesulfonic acid;hydride
CID 173480184
3-(1-fluoroethyl)-4-methylbenzenesulfonic acid
CID 87154520
benzene;4-methylbenzenesulfonic acid
CID 22637252
3-ethyl-2-methyl-2H-1,3-benzoxazole-5-sulfonic acid
CID 129078525
benzenesulfonic acid;propanoic acid
CID 6713682
4-methylbenzenesulfonic acid
CID 157221593
benzenesulfonic acid;mercury(1+);hydrate
CID 21150893

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid?
The IUPAC name of 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid (CID 142725558) is 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid is CC[n+]1cccc(C)c1-c1cc(S(=O)(=O)O)ccc1C.
What is the InChIKey of 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid?
The InChIKey is WNKZAPWTCAEWFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17NO3S/c1-4-16-9-5-6-12(3)15(16)14-10-13(20(17,18)19)8-7-11(14)2/h5-10H,4H2,1-3H3/p+1.
What are the key properties of 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid?
3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid has a molecular weight of 292.38 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-3-methylpyridin-1-ium-2-yl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 142725558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).