1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate

C7H17N2O4S+ — CID 87995495

IUPAC1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate
SMILESCOS(=O)(=O)OC.C[N+]1(C)C=NCC1
InChIInChI=1S/C5H11N2.C2H6O4S/c1-7(2)4-3-6-5-7;1-5-7(3,4)6-2/h5H,3-4H2,1-2H3;1-2H3/q+1;
InChIKeyIATUCVFBIZKYDS-UHFFFAOYSA-N
MW225.29 g/mol
LogP-0.37
Rot. Bonds2

About 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate

1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate (PubChem CID 87995495) has the molecular formula C7H17N2O4S+ and a molecular weight of 225.29 g/mol. Its IUPAC name is 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate.

Molecular Properties

Compound Name1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate
PubChem CID87995495
Molecular FormulaC7H17N2O4S+
Molecular Weight225.29 g/mol
Exact Mass225.09
IUPAC Name1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate
SMILESCOS(=O)(=O)OC.C[N+]1(C)C=NCC1
InChIInChI=1S/C5H11N2.C2H6O4S/c1-7(2)4-3-6-5-7;1-5-7(3,4)6-2/h5H,3-4H2,1-2H3;1-2H3/q+1;
InChIKeyIATUCVFBIZKYDS-UHFFFAOYSA-N
XLogP-0.37
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N,N',N'-Tetraethylformamidinium methylsulfate
CID 86651393
1-Ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
CID 18955818
1-Ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate
CID 22623778
4,5-Dihydroimidazol-1-ylmethyl hydrogen sulfate
CID 57104979
1,1-Dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate
CID 87521878
1-Methyl-4,5-dihydroimidazole;methyl hydrogen sulfate
CID 88452393
1-Ethyl-4,5-dihydroimidazole;ethyl hydrogen sulfate
CID 88452472
1-methyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
CID 141077510
4,5-Dihydroimidazol-1-yl methyl sulfate
CID 153939496
1-Methyl-4,5-dihydroimidazole;sulfuric acid
CID 157265167
Bis(1,1-dimethyl-4,5-dihydroimidazol-1-ium);sulfate
CID 160417385
1-Butyl-1-methyl-4,5-dihydroimidazol-1-ium;methyl sulfate
CID 174776807

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate?
The IUPAC name of 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate (CID 87995495) is 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate.
What is the SMILES notation for 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate?
The canonical SMILES for 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate is COS(=O)(=O)OC.C[N+]1(C)C=NCC1.
What is the InChIKey of 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate?
The InChIKey is IATUCVFBIZKYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N2.C2H6O4S/c1-7(2)4-3-6-5-7;1-5-7(3,4)6-2/h5H,3-4H2,1-2H3;1-2H3/q+1;.
What are the key properties of 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate?
1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate has a molecular weight of 225.29 g/mol, XLogP of -0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate is sourced from PubChem (CID 87995495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).