bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate)

C10H14F6N4O6S2 — CID 142605972

IUPACbis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate)
SMILESC[n+]1cc[nH]c1.C[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C4H6N2.2CHF3O3S/c2*1-6-3-2-5-4-6;2*2-1(3,4)8(5,6)7/h2*2-4H,1H3;2*(H,5,6,7)
InChIKeyFWWRGWZCIDIECY-UHFFFAOYSA-N
MW464.37 g/mol
LogP-0.22
Rot. Bonds

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

bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate) (PubChem CID 142605972) has the molecular formula C10H14F6N4O6S2 and a molecular weight of 464.37 g/mol. Its IUPAC name is bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate)
PubChem CID142605972
Molecular FormulaC10H14F6N4O6S2
Molecular Weight464.37 g/mol
Exact Mass464.03
IUPAC Namebis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate)
SMILESC[n+]1cc[nH]c1.C[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C4H6N2.2CHF3O3S/c2*1-6-3-2-5-4-6;2*2-1(3,4)8(5,6)7/h2*2-4H,1H3;2*(H,5,6,7)
InChIKeyFWWRGWZCIDIECY-UHFFFAOYSA-N
XLogP-0.22
TPSA153.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-Methylimidazole Bis(trifluoromethanesulfonyl)imide
CID 11660551
3-methyl-2-[(3-methyl-1H-imidazol-3-ium-2-yl)disulfanyl]-1H-imidazol-3-ium diperchlorate
CID 24895132
Imidazolium Trifluoromethanesulfonate
CID 15376521
1,1'-Carbonylbis(3-methylimidazolium) triflate
CID 2773461
Trifluoromethanesulfonic acid--1-butyl-1H-imidazole (1/1)
CID 11391671
1-Methylimidazolium triflate
CID 21903738
Ethylmethylimidazolium bis[(trifluoromethyl)sulfonyl]amide
CID 23118338
1-Butylimidazolium bis(trifluoromethylsulfonyl)imide
CID 87375297
Ethylmethylimidazolium bis(perfluoroethylsulfonyl) amide
CID 87392427
Butylmethyl-imidazolium-bis(trifluoromethanesulfonyl)amide
CID 87548738
Propylimidazolium bis(trifluoromethylsulfonyl)imide
CID 87843225
1,2-Dimethylimidazolium bis((trifluoromethyl)sulfonyl)imide
CID 88212209

Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate) (CID 142605972) is bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate) is C[n+]1cc[nH]c1.C[n+]1cc[nH]c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate)?
The InChIKey is FWWRGWZCIDIECY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6N2.2CHF3O3S/c2*1-6-3-2-5-4-6;2*2-1(3,4)8(5,6)7/h2*2-4H,1H3;2*(H,5,6,7).
What are the key properties of bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate)?
bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate) has a molecular weight of 464.37 g/mol, XLogP of -0.22, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-1H-imidazol-3-ium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 142605972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).