1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate

C6H12N2O4S — CID 175830686

IUPAC1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate
SMILESC=CN1C=NCC1.COS(=O)(=O)O
InChIInChI=1S/C5H8N2.CH4O4S/c1-2-7-4-3-6-5-7;1-5-6(2,3)4/h2,5H,1,3-4H2;1H3,(H,2,3,4)
InChIKeyGFJQIYNCVNYEFW-UHFFFAOYSA-N
MW208.24 g/mol
LogP-0.09
Rot. Bonds2

About 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate

1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate (PubChem CID 175830686) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate.

Molecular Properties

Compound Name1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate
PubChem CID175830686
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Name1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate
SMILESC=CN1C=NCC1.COS(=O)(=O)O
InChIInChI=1S/C5H8N2.CH4O4S/c1-2-7-4-3-6-5-7;1-5-6(2,3)4/h2,5H,1,3-4H2;1H3,(H,2,3,4)
InChIKeyGFJQIYNCVNYEFW-UHFFFAOYSA-N
XLogP-0.09
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate?
The IUPAC name of 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate (CID 175830686) is 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate.
What is the SMILES notation for 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate?
The canonical SMILES for 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate is C=CN1C=NCC1.COS(=O)(=O)O.
What is the InChIKey of 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate?
The InChIKey is GFJQIYNCVNYEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.CH4O4S/c1-2-7-4-3-6-5-7;1-5-6(2,3)4/h2,5H,1,3-4H2;1H3,(H,2,3,4).
What are the key properties of 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate?
1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate has a molecular weight of 208.24 g/mol, XLogP of -0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4,5-dihydroimidazole;methyl hydrogen sulfate is sourced from PubChem (CID 175830686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).