2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate

C5H10N2O4S — CID 68982706

IUPAC2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate
SMILESCc1[nH]cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C5H8N2.H2O4S/c1-5-6-3-4-7(5)2;1-5(2,3)4/h3-4H,1-2H3;(H2,1,2,3,4)
InChIKeyWWTHOYGYOGZRAM-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.85
Rot. Bonds

About 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate

2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate (PubChem CID 68982706) has the molecular formula C5H10N2O4S and a molecular weight of 194.21 g/mol. Its IUPAC name is 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate.

Molecular Properties

Compound Name2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate
PubChem CID68982706
Molecular FormulaC5H10N2O4S
Molecular Weight194.21 g/mol
Exact Mass194.04
IUPAC Name2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate
SMILESCc1[nH]cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C5H8N2.H2O4S/c1-5-6-3-4-7(5)2;1-5(2,3)4/h3-4H,1-2H3;(H2,1,2,3,4)
InChIKeyWWTHOYGYOGZRAM-UHFFFAOYSA-N
XLogP-0.85
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
2,3-dimethyl-1H-imidazol-3-ium;octyl sulfate
CID 87723092
2,3-dimethyl-1H-imidazol-3-ium isothiocyanate
CID 157316549
methanesulfonate;2-methyl-3-propyl-1H-imidazol-3-ium
CID 118062745
CID 90333372
CID 90333372
bis(3-methyl-1H-imidazol-3-ium-2-yl)methanone
CID 57016296
2-(2,3-dimethylimidazol-3-ium-1-yl)ethanol;hydrogen sulfate
CID 141483364
1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid
CID 102532264
4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
CID 141252553
3-hexyl-2-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 171905299
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916
1,2-dimethyl-4-pyridin-4-ylpyridin-1-ium;hydrogen sulfate
CID 173447988

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate?
The IUPAC name of 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate (CID 68982706) is 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate.
What is the SMILES notation for 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate?
The canonical SMILES for 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate is Cc1[nH]cc[n+]1C.O=S(=O)([O-])O.
What is the InChIKey of 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate?
The InChIKey is WWTHOYGYOGZRAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.H2O4S/c1-5-6-3-4-7(5)2;1-5(2,3)4/h3-4H,1-2H3;(H2,1,2,3,4).
What are the key properties of 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate?
2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate has a molecular weight of 194.21 g/mol, XLogP of -0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate is sourced from PubChem (CID 68982706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).