4,5-dihydro-1H-imidazole;dimethyl sulfate

C5H12N2O4S — CID 87481178

IUPAC4,5-dihydro-1H-imidazole;dimethyl sulfate
SMILESC1=NCCN1.COS(=O)(=O)OC
InChIInChI=1S/C3H6N2.C2H6O4S/c1-2-5-3-4-1;1-5-7(3,4)6-2/h3H,1-2H2,(H,4,5);1-2H3
InChIKeyZBNGQLQJJFWZQJ-UHFFFAOYSA-N
MW196.23 g/mol
LogP-0.86
Rot. Bonds2

About 4,5-dihydro-1H-imidazole;dimethyl sulfate

4,5-dihydro-1H-imidazole;dimethyl sulfate (PubChem CID 87481178) has the molecular formula C5H12N2O4S and a molecular weight of 196.23 g/mol. Its IUPAC name is 4,5-dihydro-1H-imidazole;dimethyl sulfate.

Molecular Properties

Compound Name4,5-dihydro-1H-imidazole;dimethyl sulfate
PubChem CID87481178
Molecular FormulaC5H12N2O4S
Molecular Weight196.23 g/mol
Exact Mass196.05
IUPAC Name4,5-dihydro-1H-imidazole;dimethyl sulfate
SMILESC1=NCCN1.COS(=O)(=O)OC
InChIInChI=1S/C3H6N2.C2H6O4S/c1-2-5-3-4-1;1-5-7(3,4)6-2/h3H,1-2H2,(H,4,5);1-2H3
InChIKeyZBNGQLQJJFWZQJ-UHFFFAOYSA-N
XLogP-0.86
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Imidazolinium sulfate
CID 21197189
Imidazolinium methyl sulfate
CID 57451944
1H-Imidazole, 4,5-dihydro-, sulfate (1:1)
CID 287254
4,5-dihydro-1H-imidazole;methoxymethane
CID 19706349
4,5-dihydro-1H-imidazol-1-ium;methyl sulfite
CID 19882038
4,5-dihydro-1H-imidazol-1-ium;ethyl sulfate
CID 21664330
2,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 21757575
4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 21924951
4,5-dihydro-1H-imidazol-2-yl sulfate
CID 59815399
4,5-dihydro-1H-imidazol-1-ium-1-ylmethyl sulfate
CID 87073817
diethyl sulfate;4,5-dihydro-1H-imidazole
CID 87481147
bis(4,5-dihydro-1H-imidazole);methyl hydrogen sulfate
CID 87494178

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydro-1H-imidazole;dimethyl sulfate?
The IUPAC name of 4,5-dihydro-1H-imidazole;dimethyl sulfate (CID 87481178) is 4,5-dihydro-1H-imidazole;dimethyl sulfate.
What is the SMILES notation for 4,5-dihydro-1H-imidazole;dimethyl sulfate?
The canonical SMILES for 4,5-dihydro-1H-imidazole;dimethyl sulfate is C1=NCCN1.COS(=O)(=O)OC.
What is the InChIKey of 4,5-dihydro-1H-imidazole;dimethyl sulfate?
The InChIKey is ZBNGQLQJJFWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2.C2H6O4S/c1-2-5-3-4-1;1-5-7(3,4)6-2/h3H,1-2H2,(H,4,5);1-2H3.
What are the key properties of 4,5-dihydro-1H-imidazole;dimethyl sulfate?
4,5-dihydro-1H-imidazole;dimethyl sulfate has a molecular weight of 196.23 g/mol, XLogP of -0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydro-1H-imidazole;dimethyl sulfate is sourced from PubChem (CID 87481178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).