1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate

C5H10N2O4S — CID 68983567

IUPAC1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate
SMILESCC1=C[NH+](C)C=N1.O=S(=O)([O-])O
InChIInChI=1S/C5H8N2.H2O4S/c1-5-3-7(2)4-6-5;1-5(2,3)4/h3-4H,1-2H3;(H2,1,2,3,4)
InChIKeyYBAKNCLIVNXFQH-UHFFFAOYSA-N
MW194.21 g/mol
LogP-1.59
Rot. Bonds

About 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate

1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate (PubChem CID 68983567) has the molecular formula C5H10N2O4S and a molecular weight of 194.21 g/mol. Its IUPAC name is 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate.

Molecular Properties

Compound Name1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate
PubChem CID68983567
Molecular FormulaC5H10N2O4S
Molecular Weight194.21 g/mol
Exact Mass194.04
IUPAC Name1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate
SMILESCC1=C[NH+](C)C=N1.O=S(=O)([O-])O
InChIInChI=1S/C5H8N2.H2O4S/c1-5-3-7(2)4-6-5;1-5(2,3)4/h3-4H,1-2H3;(H2,1,2,3,4)
InChIKeyYBAKNCLIVNXFQH-UHFFFAOYSA-N
XLogP-1.59
TPSA94.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate?
The IUPAC name of 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate (CID 68983567) is 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate.
What is the SMILES notation for 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate?
The canonical SMILES for 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate is CC1=C[NH+](C)C=N1.O=S(=O)([O-])O.
What is the InChIKey of 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate?
The InChIKey is YBAKNCLIVNXFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.H2O4S/c1-5-3-7(2)4-6-5;1-5(2,3)4/h3-4H,1-2H3;(H2,1,2,3,4).
What are the key properties of 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate?
1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate has a molecular weight of 194.21 g/mol, XLogP of -1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1H-imidazol-1-ium;hydrogen sulfate is sourced from PubChem (CID 68983567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).