1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate

C7H14N2O4S — CID 22115026

IUPAC1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
SMILESC=CN1C=[N+](C)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C6H11N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h3,6H,1,4-5H2,2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJUBDVFCBIHOEFQ-UHFFFAOYSA-M
MW222.27 g/mol
LogP-0.79
Rot. Bonds2

About 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate

1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate (PubChem CID 22115026) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate.

Molecular Properties

Compound Name1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
PubChem CID22115026
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
SMILESC=CN1C=[N+](C)CC1.COS(=O)(=O)[O-]
InChIInChI=1S/C6H11N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h3,6H,1,4-5H2,2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyJUBDVFCBIHOEFQ-UHFFFAOYSA-M
XLogP-0.79
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
The IUPAC name of 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate (CID 22115026) is 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate.
What is the SMILES notation for 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
The canonical SMILES for 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate is C=CN1C=[N+](C)CC1.COS(=O)(=O)[O-].
What is the InChIKey of 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
The InChIKey is JUBDVFCBIHOEFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11N2.CH4O4S/c1-3-8-5-4-7(2)6-8;1-5-6(2,3)4/h3,6H,1,4-5H2,2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate?
1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate has a molecular weight of 222.27 g/mol, XLogP of -0.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate is sourced from PubChem (CID 22115026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).