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

C6H14N2O4S — CID 22623778

IUPAC1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate
SMILESCCN1C=NCC1.COS(=O)(=O)O
InChIInChI=1S/C5H10N2.CH4O4S/c1-2-7-4-3-6-5-7;1-5-6(2,3)4/h5H,2-4H2,1H3;1H3,(H,2,3,4)
InChIKeyIZVAUTBTSMVPCW-UHFFFAOYSA-N
MW210.25 g/mol
LogP-0.21
Rot. Bonds2

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

1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate (PubChem CID 22623778) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is 1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate.

Molecular Properties

Compound Name1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate
PubChem CID22623778
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate
SMILESCCN1C=NCC1.COS(=O)(=O)O
InChIInChI=1S/C5H10N2.CH4O4S/c1-2-7-4-3-6-5-7;1-5-6(2,3)4/h5H,2-4H2,1H3;1H3,(H,2,3,4)
InChIKeyIZVAUTBTSMVPCW-UHFFFAOYSA-N
XLogP-0.21
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 5-0.21
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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Related Compounds

1-Ethyl-3-methyl-4,5-dihydroimidazol-3-ium;methyl sulfate
CID 18955818
1-(4,5-Dihydroimidazol-1-yl)ethanol;sulfuric acid
CID 22728258
4,5-Dihydroimidazol-1-ylmethyl hydrogen sulfate
CID 57104979
1,1-Dimethyl-4,5-dihydroimidazol-1-ium;methyl sulfate
CID 87521878
1-(4,5-Dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate
CID 87964422
1,1-Dimethyl-4,5-dihydroimidazol-1-ium;dimethyl sulfate
CID 87995495
2-(4,5-Dihydroimidazol-1-yl)ethyl hydrogen sulfate
CID 88354356
1-Methyl-4,5-dihydroimidazole;methyl hydrogen sulfate
CID 88452393
1-Ethyl-4,5-dihydroimidazole;ethyl hydrogen sulfate
CID 88452472
1-Methyl-4,5-dihydroimidazole;sulfuric acid
CID 157265167
1,2-Dimethyl-4,5-dihydroimidazole;methyl hydrogen sulfate
CID 173098378
2-(4,5-Dihydroimidazol-1-yl)ethanamine;methyl hydrogen sulfate
CID 173422436

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate?
The IUPAC name of 1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate (CID 22623778) is 1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate.
What is the SMILES notation for 1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate?
The canonical SMILES for 1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate is CCN1C=NCC1.COS(=O)(=O)O.
What is the InChIKey of 1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate?
The InChIKey is IZVAUTBTSMVPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2.CH4O4S/c1-2-7-4-3-6-5-7;1-5-6(2,3)4/h5H,2-4H2,1H3;1H3,(H,2,3,4).
What are the key properties of 1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate?
1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate has a molecular weight of 210.25 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4,5-dihydroimidazole;methyl hydrogen sulfate is sourced from PubChem (CID 22623778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).