1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate

C14H18N2O3S — CID 21178163

IUPAC1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate
SMILESCC[n+]1cccc(N)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H11N2.C7H8O3S/c1-2-9-5-3-4-7(8)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,2,8H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNYNNFVZTNBPROZ-UHFFFAOYSA-M
MW294.38 g/mol
LogP1.48
Rot. Bonds2

About 1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate

1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate (PubChem CID 21178163) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate
PubChem CID21178163
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate
SMILESCC[n+]1cccc(N)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H11N2.C7H8O3S/c1-2-9-5-3-4-7(8)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,2,8H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNYNNFVZTNBPROZ-UHFFFAOYSA-M
XLogP1.48
TPSA87.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.48
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-carboxylic acid;4-methylbenzenesulfonate
CID 139814613
bis(1-ethyl-3-methylpyridin-1-ium);sulfate
CID 175511752
1-ethyl-3-methylpyridin-1-ium;hydrogen sulfate
CID 140682889
4-methylbenzenesulfonate;1-octadecylpyridin-1-ium
CID 18183802
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
1-ethyl-3-methylpyridin-1-ium acetate
CID 171570517
1-ethyl-3-[(4-methylphenyl)methyl]pyridin-1-ium
CID 21333644

Frequently Asked Questions

What is the IUPAC name of 1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate?
The IUPAC name of 1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate (CID 21178163) is 1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate.
What is the SMILES notation for 1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate?
The canonical SMILES for 1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate is CC[n+]1cccc(N)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate?
The InChIKey is NYNNFVZTNBPROZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11N2.C7H8O3S/c1-2-9-5-3-4-7(8)6-9;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,2,8H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate?
1-ethylpyridin-1-ium-3-amine;4-methylbenzenesulfonate has a molecular weight of 294.38 g/mol, XLogP of 1.48, 2 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-amine;4-methylbenzenesulfonate is sourced from PubChem (CID 21178163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).