2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate

C8H16N2O4S — CID 87063605

IUPAC2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CCc1[nH]cc[n+]1C
InChIInChI=1S/C6H10N2.C2H6O4S/c1-3-6-7-4-5-8(6)2;1-2-6-7(3,4)5/h4-5H,3H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyJFYNWAHGEKCOGV-UHFFFAOYSA-N
MW236.29 g/mol
LogP-0.12
Rot. Bonds3

About 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate

2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate (PubChem CID 87063605) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate.

Molecular Properties

Compound Name2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
PubChem CID87063605
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
SMILESCCOS(=O)(=O)[O-].CCc1[nH]cc[n+]1C
InChIInChI=1S/C6H10N2.C2H6O4S/c1-3-6-7-4-5-8(6)2;1-2-6-7(3,4)5/h4-5H,3H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyJFYNWAHGEKCOGV-UHFFFAOYSA-N
XLogP-0.12
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate?
The IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate (CID 87063605) is 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate.
What is the SMILES notation for 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate?
The canonical SMILES for 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate is CCOS(=O)(=O)[O-].CCc1[nH]cc[n+]1C.
What is the InChIKey of 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate?
The InChIKey is JFYNWAHGEKCOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.C2H6O4S/c1-3-6-7-4-5-8(6)2;1-2-6-7(3,4)5/h4-5H,3H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate?
2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate has a molecular weight of 236.29 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate is sourced from PubChem (CID 87063605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).