3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate

C5H8N2O4S — CID 21197166

IUPAC3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate
SMILESC=C[n+]1cc[nH]c1.O=S(=O)([O-])O
InChIInChI=1S/C5H6N2.H2O4S/c1-2-7-4-3-6-5-7;1-5(2,3)4/h2-5H,1H2;(H2,1,2,3,4)
InChIKeyBUHUAAMZGYXYPE-UHFFFAOYSA-N
MW192.20 g/mol
LogP-0.59
Rot. Bonds1

About 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate

3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate (PubChem CID 21197166) has the molecular formula C5H8N2O4S and a molecular weight of 192.20 g/mol. Its IUPAC name is 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate.

Molecular Properties

Compound Name3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate
PubChem CID21197166
Molecular FormulaC5H8N2O4S
Molecular Weight192.20 g/mol
Exact Mass192.02
IUPAC Name3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate
SMILESC=C[n+]1cc[nH]c1.O=S(=O)([O-])O
InChIInChI=1S/C5H6N2.H2O4S/c1-2-7-4-3-6-5-7;1-5(2,3)4/h2-5H,1H2;(H2,1,2,3,4)
InChIKeyBUHUAAMZGYXYPE-UHFFFAOYSA-N
XLogP-0.59
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 5-0.59
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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Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate?
The IUPAC name of 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate (CID 21197166) is 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate.
What is the SMILES notation for 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate?
The canonical SMILES for 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate is C=C[n+]1cc[nH]c1.O=S(=O)([O-])O.
What is the InChIKey of 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate?
The InChIKey is BUHUAAMZGYXYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2.H2O4S/c1-2-7-4-3-6-5-7;1-5(2,3)4/h2-5H,1H2;(H2,1,2,3,4).
What are the key properties of 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate?
3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate has a molecular weight of 192.20 g/mol, XLogP of -0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1H-imidazol-3-ium;hydrogen sulfate is sourced from PubChem (CID 21197166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).