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

C9H15F3N2O4S — CID 118062750

IUPAC4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCc1[nH]cc(OC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O.CHF3O3S/c1-4-5-7-9-6-8(11-3)10(7)2;2-1(3,4)8(5,6)7/h6H,4-5H2,1-3H3;(H,5,6,7)
InChIKeyITKVQFSWGXPFDR-UHFFFAOYSA-N
MW304.29 g/mol
LogP0.85
Rot. Bonds3

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

4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 118062750) has the molecular formula C9H15F3N2O4S and a molecular weight of 304.29 g/mol. Its IUPAC name is 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID118062750
Molecular FormulaC9H15F3N2O4S
Molecular Weight304.29 g/mol
Exact Mass304.07
IUPAC Name4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCc1[nH]cc(OC)[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O.CHF3O3S/c1-4-5-7-9-6-8(11-3)10(7)2;2-1(3,4)8(5,6)7/h6H,4-5H2,1-3H3;(H,5,6,7)
InChIKeyITKVQFSWGXPFDR-UHFFFAOYSA-N
XLogP0.85
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 50.85
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

2-butyl-3-methyl-1H-imidazol-3-ium;1,1,2-trifluoro-2-(trifluoromethoxy)ethanesulfonate
CID 87122104
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
1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl trifluoromethanesulfonate
CID 90750309
2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118061939
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-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062756
3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118062793
2-(1-methoxybutyl)-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 176072679
2-(1-methoxypropyl)-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 176072683

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 118062750) is 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCCc1[nH]cc(OC)[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is ITKVQFSWGXPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.CHF3O3S/c1-4-5-7-9-6-8(11-3)10(7)2;2-1(3,4)8(5,6)7/h6H,4-5H2,1-3H3;(H,5,6,7).
What are the key properties of 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 304.29 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 118062750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).