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

C6H14N2O4S — CID 87521878

IUPAC1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)C=NCC1
InChIInChI=1S/C5H11N2.CH4O4S/c1-7(2)4-3-6-5-7;1-5-6(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUXBDYVFYXZOPRN-UHFFFAOYSA-M
MW210.25 g/mol
LogP-0.80
Rot. Bonds1

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

1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate (PubChem CID 87521878) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is 1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate.

Molecular Properties

Compound Name1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate
PubChem CID87521878
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[N+]1(C)C=NCC1
InChIInChI=1S/C5H11N2.CH4O4S/c1-7(2)4-3-6-5-7;1-5-6(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyUXBDYVFYXZOPRN-UHFFFAOYSA-M
XLogP-0.80
TPSA78.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

Imidazolinium methyl sulfate
CID 57451944
1-Ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
CID 18955818
1-Ethenyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
CID 22115026
1-Ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate
CID 22623778
4,5-Dihydroimidazol-1-ylmethyl hydrogen sulfate
CID 57104979
4,5-dihydro-1H-imidazole;dimethyl sulfate
CID 87481178
1,1-Dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate
CID 87995495
2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanamine;methyl sulfate
CID 88161668
3-ethyl-4,5-dihydro-1H-imidazol-3-ium;methyl sulfate
CID 88174645
1-Methyl-4,5-dihydroimidazole;methyl hydrogen sulfate
CID 88452393
1-Ethyl-4,5-dihydroimidazole;ethyl hydrogen sulfate
CID 88452472
2-(4,5-dihydro-1H-imidazol-1-ium-1-yl)ethanamine;methyl sulfate
CID 88712475

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate?
The IUPAC name of 1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate (CID 87521878) is 1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate.
What is the SMILES notation for 1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate?
The canonical SMILES for 1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate is COS(=O)(=O)[O-].C[N+]1(C)C=NCC1.
What is the InChIKey of 1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate?
The InChIKey is UXBDYVFYXZOPRN-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H11N2.CH4O4S/c1-7(2)4-3-6-5-7;1-5-6(2,3)4/h5H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate?
1,1-dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate has a molecular weight of 210.25 g/mol, XLogP of -0.80, 1 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;methyl sulfate is sourced from PubChem (CID 87521878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).