2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

C8H13F3N2O4S — CID 118061939

IUPAC2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCc1[nH]cc(OC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O.CHF3O3S/c1-4-6-8-5-7(10-3)9(6)2;2-1(3,4)8(5,6)7/h5H,4H2,1-3H3;(H,5,6,7)
InChIKeyWSAMCDRZTPRSHT-UHFFFAOYSA-N
MW290.26 g/mol
LogP0.46
Rot. Bonds2

About 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 118061939) has the molecular formula C8H13F3N2O4S and a molecular weight of 290.26 g/mol. Its IUPAC name is 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID118061939
Molecular FormulaC8H13F3N2O4S
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCc1[nH]cc(OC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2O.CHF3O3S/c1-4-6-8-5-7(10-3)9(6)2;2-1(3,4)8(5,6)7/h5H,4H2,1-3H3;(H,5,6,7)
InChIKeyWSAMCDRZTPRSHT-UHFFFAOYSA-N
XLogP0.46
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 50.46
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': 'triflate', 'substructure': 'N/A'}

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Related Compounds

bis(trifluoromethylsulfonyl)azanide;1-(3-methyl-1H-imidazol-3-ium-2-yl)ethanol
CID 87475478
2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethanesulfonate
CID 87581881
butane-1-sulfonate;(3-methyl-1H-imidazol-3-ium-4-yl) trifluoromethanesulfonate
CID 87643869
2,3-diethyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 88236355
1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate
CID 90750309
2-ethyl-3-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118061897
4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062145
2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062633
4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118062660
4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118062750
4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062756
2-(1-methoxybutyl)-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 176072679

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 118061939) is 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCc1[nH]cc(OC)[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is WSAMCDRZTPRSHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O.CHF3O3S/c1-4-6-8-5-7(10-3)9(6)2;2-1(3,4)8(5,6)7/h5H,4H2,1-3H3;(H,5,6,7).
What are the key properties of 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 290.26 g/mol, XLogP of 0.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 118061939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).