2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate

C8H17N2O4S+ — CID 175488368

IUPAC2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate
SMILESCC[N+]1(CCOS(=O)(=O)O)C=CN(C)C1
InChIInChI=1S/C8H16N2O4S/c1-3-10(5-4-9(2)8-10)6-7-14-15(11,12)13/h4-5H,3,6-8H2,1-2H3/p+1
InChIKeyBUPANGDXOFOABZ-UHFFFAOYSA-O
MW237.30 g/mol
LogP0.02
Rot. Bonds5

About 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate

2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate (PubChem CID 175488368) has the molecular formula C8H17N2O4S+ and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate
PubChem CID175488368
Molecular FormulaC8H17N2O4S+
Molecular Weight237.30 g/mol
Exact Mass237.09
IUPAC Name2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate
SMILESCC[N+]1(CCOS(=O)(=O)O)C=CN(C)C1
InChIInChI=1S/C8H16N2O4S/c1-3-10(5-4-9(2)8-10)6-7-14-15(11,12)13/h4-5H,3,6-8H2,1-2H3/p+1
InChIKeyBUPANGDXOFOABZ-UHFFFAOYSA-O
XLogP0.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate?
The IUPAC name of 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate (CID 175488368) is 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate?
The canonical SMILES for 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate is CC[N+]1(CCOS(=O)(=O)O)C=CN(C)C1.
What is the InChIKey of 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate?
The InChIKey is BUPANGDXOFOABZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H16N2O4S/c1-3-10(5-4-9(2)8-10)6-7-14-15(11,12)13/h4-5H,3,6-8H2,1-2H3/p+1.
What are the key properties of 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate?
2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate has a molecular weight of 237.30 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-3-methyl-2H-imidazol-1-ium-1-yl)ethyl hydrogen sulfate is sourced from PubChem (CID 175488368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).