3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate

C8H13F4N2O3S+ — CID 166593522

IUPAC3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCC[N+]1=C[NH+](C)C=C1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C6H11N2.C2H2F4O3S/c1-3-8-5-4-7(2)6-8;3-1(4)2(5,6)10(7,8)9/h4-6H,3H2,1-2H3;1H,(H,7,8,9)/q+1;
InChIKeyCTEAXVWYCINNCA-UHFFFAOYSA-N
MW293.26 g/mol
LogP-0.56
Rot. Bonds3

About 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate

3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate (PubChem CID 166593522) has the molecular formula C8H13F4N2O3S+ and a molecular weight of 293.26 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate.

Molecular Properties

Compound Name3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate
PubChem CID166593522
Molecular FormulaC8H13F4N2O3S+
Molecular Weight293.26 g/mol
Exact Mass293.06
IUPAC Name3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate
SMILESCC[N+]1=C[NH+](C)C=C1.O=S(=O)([O-])C(F)(F)C(F)F
InChIInChI=1S/C6H11N2.C2H2F4O3S/c1-3-8-5-4-7(2)6-8;3-1(4)2(5,6)10(7,8)9/h4-6H,3H2,1-2H3;1H,(H,7,8,9)/q+1;
InChIKeyCTEAXVWYCINNCA-UHFFFAOYSA-N
XLogP-0.56
TPSA64.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate?
The IUPAC name of 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate (CID 166593522) is 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate.
What is the SMILES notation for 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate?
The canonical SMILES for 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate is CC[N+]1=C[NH+](C)C=C1.O=S(=O)([O-])C(F)(F)C(F)F.
What is the InChIKey of 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate?
The InChIKey is CTEAXVWYCINNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2.C2H2F4O3S/c1-3-8-5-4-7(2)6-8;3-1(4)2(5,6)10(7,8)9/h4-6H,3H2,1-2H3;1H,(H,7,8,9)/q+1;.
What are the key properties of 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate?
3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate has a molecular weight of 293.26 g/mol, XLogP of -0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1H-imidazole-1,3-diium;1,1,2,2-tetrafluoroethanesulfonate is sourced from PubChem (CID 166593522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).