3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate

C9H15F3N2O3S — CID 87246757

IUPAC3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCC(C)Cc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.CHF3O3S/c1-7(2)6-8-9-4-5-10(8)3;2-1(3,4)8(5,6)7/h4-5,7H,6H2,1-3H3;(H,5,6,7)
InChIKeyZNHIILJLMYVMAB-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.09
Rot. Bonds2

About 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate

3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 87246757) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID87246757
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCC(C)Cc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.CHF3O3S/c1-7(2)6-8-9-4-5-10(8)3;2-1(3,4)8(5,6)7/h4-5,7H,6H2,1-3H3;(H,5,6,7)
InChIKeyZNHIILJLMYVMAB-UHFFFAOYSA-N
XLogP1.09
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
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': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 87246757) is 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate is CC(C)Cc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is ZNHIILJLMYVMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.CHF3O3S/c1-7(2)6-8-9-4-5-10(8)3;2-1(3,4)8(5,6)7/h4-5,7H,6H2,1-3H3;(H,5,6,7).
What are the key properties of 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate?
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 288.29 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 87246757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).