2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate

C5H12N2O4S — CID 118482897

IUPAC2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate
SMILESCC1=NCCN1.COS(=O)(=O)O
InChIInChI=1S/C4H8N2.CH4O4S/c1-4-5-2-3-6-4;1-5-6(2,3)4/h2-3H2,1H3,(H,5,6);1H3,(H,2,3,4)
InChIKeyQZFZCSAKGFQNQB-UHFFFAOYSA-N
MW196.23 g/mol
LogP-0.56
Rot. Bonds1

About 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate

2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate (PubChem CID 118482897) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate.

Molecular Properties

Compound Name2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate
PubChem CID118482897
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate
SMILESCC1=NCCN1.COS(=O)(=O)O
InChIInChI=1S/C4H8N2.CH4O4S/c1-4-5-2-3-6-4;1-5-6(2,3)4/h2-3H2,1H3,(H,5,6);1H3,(H,2,3,4)
InChIKeyQZFZCSAKGFQNQB-UHFFFAOYSA-N
XLogP-0.56
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
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 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate?
The IUPAC name of 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate (CID 118482897) is 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate.
What is the SMILES notation for 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate?
The canonical SMILES for 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate is CC1=NCCN1.COS(=O)(=O)O.
What is the InChIKey of 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate?
The InChIKey is QZFZCSAKGFQNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2.CH4O4S/c1-4-5-2-3-6-4;1-5-6(2,3)4/h2-3H2,1H3,(H,5,6);1H3,(H,2,3,4).
What are the key properties of 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate?
2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate has a molecular weight of 196.23 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,5-dihydro-1H-imidazole;methyl hydrogen sulfate is sourced from PubChem (CID 118482897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).