1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate

C15H17NO5S — CID 139814613

IUPAC1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate
SMILESCC[n+]1cccc(C(=O)O)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H9NO2.C7H8O3S/c1-2-9-5-3-4-7(6-9)8(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,2H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyFDOMYWWHVFNLLN-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.59
Rot. Bonds3

About 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate

1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate (PubChem CID 139814613) has the molecular formula C15H17NO5S and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate
PubChem CID139814613
Molecular FormulaC15H17NO5S
Molecular Weight323.37 g/mol
Exact Mass323.08
IUPAC Name1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate
SMILESCC[n+]1cccc(C(=O)O)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C8H9NO2.C7H8O3S/c1-2-9-5-3-4-7(6-9)8(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,2H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyFDOMYWWHVFNLLN-UHFFFAOYSA-N
XLogP1.59
TPSA98.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
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

1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate
CID 21178163
1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate
CID 140682889
bis(1-ethyl-3-methylpyridin-1-ium);sulfate
CID 175511752
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802
1-ethyl-3-methylpyridin-1-ium acetate
CID 171570517
1-[2-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]ethyl]pyridin-1-ium-3-carboxylic acid
CID 67320816
lithium 4-carboxybenzenesulfonate
CID 175581947
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate?
The IUPAC name of 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate (CID 139814613) is 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate.
What is the SMILES notation for 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate?
The canonical SMILES for 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate is CC[n+]1cccc(C(=O)O)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate?
The InChIKey is FDOMYWWHVFNLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2.C7H8O3S/c1-2-9-5-3-4-7(6-9)8(10)11;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,2H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate?
1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate has a molecular weight of 323.37 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylpyridin-1-ium-3-carboxylic acid;4-methylbenzenesulfonate is sourced from PubChem (CID 139814613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).