1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate

C10H13NO6S — CID 87088424

IUPAC1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate
SMILESCC(=O)C[n+]1ccccc1C(C)=O.O=S(=O)([O-])O
InChIInChI=1S/C10H12NO2.H2O4S/c1-8(12)7-11-6-4-3-5-10(11)9(2)13;1-5(2,3)4/h3-6H,7H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyRQDTZLFAQDIHHU-UHFFFAOYSA-M
MW275.28 g/mol
LogP-0.23
Rot. Bonds3

About 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate

1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate (PubChem CID 87088424) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate.

Molecular Properties

Compound Name1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate
PubChem CID87088424
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Name1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate
SMILESCC(=O)C[n+]1ccccc1C(C)=O.O=S(=O)([O-])O
InChIInChI=1S/C10H12NO2.H2O4S/c1-8(12)7-11-6-4-3-5-10(11)9(2)13;1-5(2,3)4/h3-6H,7H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyRQDTZLFAQDIHHU-UHFFFAOYSA-M
XLogP-0.23
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonate;1-(1-benzylpyridin-1-ium-2-yl)ethanone
CID 87282076
1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate
CID 87281395
2-(2-benzoylpyridin-1-ium-1-yl)-1-phenylethanone
CID 11417680
hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
CID 66605276
1-phenacylpyridin-1-ium-2-carboxamide
CID 26612065
1-(2-aminopyrimidin-1-ium-1-yl)propan-2-one
CID 5113497
2-carbamoylpyridin-1-ium-1-sulfonate
CID 172727911
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one
CID 11014539
2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737742
2-[[2-(2-phenylacetyl)pyridin-1-ium-1-yl]methyl]benzenesulfonate
CID 4001523
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide
CID 11014538
bis(4-methylbenzenesulfonic acid);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 126959045

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate?
The IUPAC name of 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate (CID 87088424) is 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate.
What is the SMILES notation for 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate?
The canonical SMILES for 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate is CC(=O)C[n+]1ccccc1C(C)=O.O=S(=O)([O-])O.
What is the InChIKey of 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate?
The InChIKey is RQDTZLFAQDIHHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12NO2.H2O4S/c1-8(12)7-11-6-4-3-5-10(11)9(2)13;1-5(2,3)4/h3-6H,7H2,1-2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate?
1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate has a molecular weight of 275.28 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylpyridin-1-ium-1-yl)propan-2-one;hydrogen sulfate is sourced from PubChem (CID 87088424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).