bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)

C11H12F6N4O7S2 — CID 2773461

IUPACbis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccn(C(=O)n2cc[n+](C)c2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H12N4O.2CHF3O3S/c1-10-3-5-12(7-10)9(14)13-6-4-11(2)8-13;2*2-1(3,4)8(5,6)7/h3-8H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyBWBZTXSPTHTBBM-UHFFFAOYSA-L
MW490.36 g/mol
LogP-0.44
Rot. Bonds

About bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)

bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate) (PubChem CID 2773461) has the molecular formula C11H12F6N4O7S2 and a molecular weight of 490.36 g/mol. Its IUPAC name is bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)
PubChem CID2773461
Molecular FormulaC11H12F6N4O7S2
Molecular Weight490.36 g/mol
Exact Mass490.01
IUPAC Namebis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)
SMILESC[n+]1ccn(C(=O)n2cc[n+](C)c2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H12N4O.2CHF3O3S/c1-10-3-5-12(7-10)9(14)13-6-4-11(2)8-13;2*2-1(3,4)8(5,6)7/h3-8H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyBWBZTXSPTHTBBM-UHFFFAOYSA-L
XLogP-0.44
TPSA149.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)?
The IUPAC name of bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate) (CID 2773461) is bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate) is C[n+]1ccn(C(=O)n2cc[n+](C)c2)c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)?
The InChIKey is BWBZTXSPTHTBBM-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H12N4O.2CHF3O3S/c1-10-3-5-12(7-10)9(14)13-6-4-11(2)8-13;2*2-1(3,4)8(5,6)7/h3-8H,1-2H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)?
bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate) has a molecular weight of 490.36 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 2773461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).