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

C17H19NO6S — CID 87281395

IUPAC1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C11H14NO3.C6H6O3S/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13;7-10(8,9)6-4-2-1-3-5-6/h3-5,13H,6-7H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyPLQCFJDLYYPSEL-UHFFFAOYSA-M
MW365.41 g/mol
LogP0.96
Rot. Bonds5

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

1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate (PubChem CID 87281395) has the molecular formula C17H19NO6S and a molecular weight of 365.41 g/mol. Its IUPAC name is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate.

Molecular Properties

Compound Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate
PubChem CID87281395
Molecular FormulaC17H19NO6S
Molecular Weight365.41 g/mol
Exact Mass365.09
IUPAC Name1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate
SMILESCC(=O)c1cccc(C(C)=O)[n+]1CCO.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C11H14NO3.C6H6O3S/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13;7-10(8,9)6-4-2-1-3-5-6/h3-5,13H,6-7H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1
InChIKeyPLQCFJDLYYPSEL-UHFFFAOYSA-M
XLogP0.96
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.96
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;4-methylbenzenesulfonate
CID 87281368
benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone
CID 87282076
benzene;benzenesulfonate;ethane
CID 157453988
benzenesulfonate;ethane
CID 91434520
benzenesulfonate;2-hydroxyethyl(dimethyl)azanium
CID 139841856
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243
aluminum;benzene;benzenesulfonate
CID 174875104
calcium;benzenesulfonate;hydrate
CID 21150224
benzenesulfonate;nickel(2+);hexahydrate
CID 56924537
sodium;benzenesulfonate;hydrate
CID 23670746
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652

Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate?
The IUPAC name of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate (CID 87281395) is 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate.
What is the SMILES notation for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate?
The canonical SMILES for 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate is CC(=O)c1cccc(C(C)=O)[n+]1CCO.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate?
The InChIKey is PLQCFJDLYYPSEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NO3.C6H6O3S/c1-8(14)10-4-3-5-11(9(2)15)12(10)6-7-13;7-10(8,9)6-4-2-1-3-5-6/h3-5,13H,6-7H2,1-2H3;1-5H,(H,7,8,9)/q+1;/p-1.
What are the key properties of 1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate?
1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate has a molecular weight of 365.41 g/mol, XLogP of 0.96, 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;benzenesulfonate is sourced from PubChem (CID 87281395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).