hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone

C9H13NO6S — CID 66605276

IUPAChydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
SMILESCC(=O)c1cc[n+](CCO)cc1.O=S(=O)([O-])O
InChIInChI=1S/C9H12NO2.H2O4S/c1-8(12)9-2-4-10(5-3-9)6-7-11;1-5(2,3)4/h2-5,11H,6-7H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyZRDCCJOOUXXUMB-UHFFFAOYSA-M
MW263.27 g/mol
LogP-0.83
Rot. Bonds3

About hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone

hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone (PubChem CID 66605276) has the molecular formula C9H13NO6S and a molecular weight of 263.27 g/mol. Its IUPAC name is hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone.

Molecular Properties

Compound Namehydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
PubChem CID66605276
Molecular FormulaC9H13NO6S
Molecular Weight263.27 g/mol
Exact Mass263.05
IUPAC Namehydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone
SMILESCC(=O)c1cc[n+](CCO)cc1.O=S(=O)([O-])O
InChIInChI=1S/C9H12NO2.H2O4S/c1-8(12)9-2-4-10(5-3-9)6-7-11;1-5(2,3)4/h2-5,11H,6-7H2,1H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyZRDCCJOOUXXUMB-UHFFFAOYSA-M
XLogP-0.83
TPSA118.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
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

1-(4-acetylpyridin-1-ium-1-yl)propan-2-one
CID 58160644
1-(1-butylpyridin-1-ium-4-yl)ethanone bromide
CID 71696335
2-(4-acetylpyridin-1-ium-1-yl)ethyl 4-methylbenzenesulfonate
CID 87149815
1-[1-[3-(4-ethylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]ethanone
CID 129290458
2-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]-3-(4-hydroxyphenyl)prop-2-ene-1-sulfonate
CID 3129673
1-(1-hydroxypyridin-1-ium-4-yl)ethanone
CID 20670218
1-butyl-4-methylpyridin-1-ium;hydrogen sulfate
CID 67481189
2-(4-acetylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)ethanone
CID 5074635
4-acetylbenzoic acid;1-(4-acetylphenyl)ethanone;sulfuric acid
CID 167614244
4-acetyl-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103731031
1-[6-acetyl-1-(2-hydroxyethyl)pyridin-1-ium-2-yl]ethanone;benzenesulfonate
CID 87281395
1-(4-acetylphenyl)ethanone;methane
CID 159515104

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone?
The IUPAC name of hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone (CID 66605276) is hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone.
What is the SMILES notation for hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone?
The canonical SMILES for hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone is CC(=O)c1cc[n+](CCO)cc1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone?
The InChIKey is ZRDCCJOOUXXUMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12NO2.H2O4S/c1-8(12)9-2-4-10(5-3-9)6-7-11;1-5(2,3)4/h2-5,11H,6-7H2,1H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone?
hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone has a molecular weight of 263.27 g/mol, XLogP of -0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;1-[1-(2-hydroxyethyl)pyridin-1-ium-4-yl]ethanone is sourced from PubChem (CID 66605276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).