1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate

C18H21NO6S — CID 87281368

IUPAC1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H14NO3.C7H8O3S/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,13H,6-7H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNJVFKZZKARAIRQ-UHFFFAOYSA-M
MW379.43 g/mol
LogP1.27
Rot. Bonds5

About 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate

1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate (PubChem CID 87281368) has the molecular formula C18H21NO6S and a molecular weight of 379.43 g/mol. Its IUPAC name is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate.

Molecular Properties

Compound Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate
PubChem CID87281368
Molecular FormulaC18H21NO6S
Molecular Weight379.43 g/mol
Exact Mass379.11
IUPAC Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H14NO3.C7H8O3S/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,13H,6-7H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyNJVFKZZKARAIRQ-UHFFFAOYSA-M
XLogP1.27
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate
CID 87281395
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
hydroxymethyl-methyl-phenylsulfanium;4-methylbenzenesulfonate
CID 162338920
benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone
CID 87282076
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525

Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate?
The IUPAC name of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate (CID 87281368) is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate.
What is the SMILES notation for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate?
The canonical SMILES for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate is CC(=O)c1cccc(C(C)=O)[n+]1CCO.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate?
The InChIKey is NJVFKZZKARAIRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NO3.C7H8O3S/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13;1-6-2-4-7(5-3-6)11(8,9)10/h3-5,13H,6-7H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate?
1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate has a molecular weight of 379.43 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;4-methylbenzenesulfonate is sourced from PubChem (CID 87281368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).