1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)

C15H21F6N3O6S2 — CID 139183261

IUPAC1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)
SMILESC[n+]1cccc2c1[n+](C)cn2CC(C)(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H21N3.2CHF3O3S/c1-13(2,3)9-16-10-15(5)12-11(16)7-6-8-14(12)4;2*2-1(3,4)8(5,6)7/h6-8,10H,9H2,1-5H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyFDVYWTHDFHFTQH-UHFFFAOYSA-L
MW517.47 g/mol
LogP1.44
Rot. Bonds1

About 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)

1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate) (PubChem CID 139183261) has the molecular formula C15H21F6N3O6S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)
PubChem CID139183261
Molecular FormulaC15H21F6N3O6S2
Molecular Weight517.47 g/mol
Exact Mass517.08
IUPAC Name1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)
SMILESC[n+]1cccc2c1[n+](C)cn2CC(C)(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C13H21N3.2CHF3O3S/c1-13(2,3)9-16-10-15(5)12-11(16)7-6-8-14(12)4;2*2-1(3,4)8(5,6)7/h6-8,10H,9H2,1-5H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeyFDVYWTHDFHFTQH-UHFFFAOYSA-L
XLogP1.44
TPSA127.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate) (CID 139183261) is 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate) is C[n+]1cccc2c1[n+](C)cn2CC(C)(C)C.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)?
The InChIKey is FDVYWTHDFHFTQH-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H21N3.2CHF3O3S/c1-13(2,3)9-16-10-15(5)12-11(16)7-6-8-14(12)4;2*2-1(3,4)8(5,6)7/h6-8,10H,9H2,1-5H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate)?
1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate) has a molecular weight of 517.47 g/mol, XLogP of 1.44, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3,4-dimethylimidazo[4,5-b]pyridine-3,4-diium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139183261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).