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

C6H12N2O4S — CID 68840967

IUPAC2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
SMILESCCc1[nH]cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C6H10N2.H2O4S/c1-3-6-7-4-5-8(6)2;1-5(2,3)4/h4-5H,3H2,1-2H3;(H2,1,2,3,4)
InChIKeyFLNNSXUVBFWMQC-UHFFFAOYSA-N
MW208.24 g/mol
LogP-0.59
Rot. Bonds1

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

2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate (PubChem CID 68840967) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is 2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate.

Molecular Properties

Compound Name2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
PubChem CID68840967
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Name2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
SMILESCCc1[nH]cc[n+]1C.O=S(=O)([O-])O
InChIInChI=1S/C6H10N2.H2O4S/c1-3-6-7-4-5-8(6)2;1-5(2,3)4/h4-5H,3H2,1-2H3;(H2,1,2,3,4)
InChIKeyFLNNSXUVBFWMQC-UHFFFAOYSA-N
XLogP-0.59
TPSA97.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

bis(trifluoromethylsulfonyl)azanide;2-ethyl-3-methyl-1H-imidazol-3-ium
CID 23118338
2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23144966
CID 90333372
CID 90333372
bis(2-ethyl-3-methyl-1H-imidazol-3-ium);methyl phosphate
CID 69083321
2,3-dimethyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68982706
2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
CID 67113877
4-(3-methyl-1H-imidazol-3-ium-2-yl)butane-2-sulfonic acid
CID 141252553
2-butyl-3-methyl-1H-imidazol-3-ium;bis(2-ethyl-3-methyl-1H-imidazol-3-ium);tris(trifluoromethanesulfonic acid);1,2,3-trimethylimidazol-1-ium
CID 173474418
2-butyl-3-methyl-1H-imidazol-3-ium;ethyl sulfate
CID 87261916
1-(3-methyl-1H-imidazol-3-ium-2-yl)butane-1-sulfonic acid
CID 102532264
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate?
The IUPAC name of 2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate (CID 68840967) is 2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate.
What is the SMILES notation for 2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate?
The canonical SMILES for 2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate is CCc1[nH]cc[n+]1C.O=S(=O)([O-])O.
What is the InChIKey of 2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate?
The InChIKey is FLNNSXUVBFWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2.H2O4S/c1-3-6-7-4-5-8(6)2;1-5(2,3)4/h4-5H,3H2,1-2H3;(H2,1,2,3,4).
What are the key properties of 2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate?
2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate has a molecular weight of 208.24 g/mol, XLogP of -0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate is sourced from PubChem (CID 68840967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).