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

C8H13F3N2O3S — CID 118062793

IUPAC3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.CHF3O3S/c1-3-4-7-8-5-6-9(7)2;2-1(3,4)8(5,6)7/h5-6H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyHPPRSWZVMYOJNY-UHFFFAOYSA-N
MW274.26 g/mol
LogP0.84
Rot. Bonds2

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

3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 118062793) has the molecular formula C8H13F3N2O3S and a molecular weight of 274.26 g/mol. Its IUPAC name is 3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID118062793
Molecular FormulaC8H13F3N2O3S
Molecular Weight274.26 g/mol
Exact Mass274.06
IUPAC Name3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.CHF3O3S/c1-3-4-7-8-5-6-9(7)2;2-1(3,4)8(5,6)7/h5-6H,3-4H2,1-2H3;(H,5,6,7)
InChIKeyHPPRSWZVMYOJNY-UHFFFAOYSA-N
XLogP0.84
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 50.84
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-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 118062793) is 3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is HPPRSWZVMYOJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.CHF3O3S/c1-3-4-7-8-5-6-9(7)2;2-1(3,4)8(5,6)7/h5-6H,3-4H2,1-2H3;(H,5,6,7).
What are the key properties of 3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 274.26 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 118062793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).