1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate

C6H14N2O4S — CID 141100350

IUPAC1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
SMILESCC[NH+]1C=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-1.97
Rot. Bonds2

About 1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate

1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate (PubChem CID 141100350) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is 1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate.

Molecular Properties

Compound Name1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
PubChem CID141100350
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate
SMILESCC[NH+]1C=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-1.97
TPSA83.23 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 ≤ 5-1.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
The IUPAC name of 1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate (CID 141100350) is 1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate.
What is the SMILES notation for 1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate?
The canonical SMILES for 1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate is CC[NH+]1C=NCC1.COS(=O)(=O)[O-].
What is the InChIKey of 1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl 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-dihydro-1H-imidazol-1-ium;methyl sulfate?
1-ethyl-4,5-dihydro-1H-imidazol-1-ium;methyl sulfate has a molecular weight of 210.25 g/mol, XLogP of -1.97, 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-dihydro-1H-imidazol-1-ium;methyl sulfate is sourced from PubChem (CID 141100350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).