1-Butylpyridinium bis(trifluoromethylsulfonyl)imide

C11H14F6N2O4S2CAS 187863-42-9416.35 g/mol

Open in Covalent MOL file
N+FFFSOON−SOOFFF
Alkyl halide

Properties

Molecular formula
C11H14F6N2O4S2
Molar mass
416.35 g/mol
Exact mass
416.0299 Da
logP
2.83Crippen estimate
Polar surface area
86.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
5

Hazards

Warning
Irritant (GHS07)

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number
187863-42-9
SMILES
CCCC[N+]1=CC=CC=C1.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChIKey
XHIHMDHAPXMAQK-UHFFFAOYSA-N
InChI
InChI=1S/C9H14N.C2F6NO4S2/c1-2-3-7-10-8-5-4-6-9-10;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h4-6,8-9H,2-3,7H2,1H3;/q+1;-1

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Names and synonyms

1 names
  • 1-Butylpyridinium Bis(trifluoromethanesulfonyl)imide

Work with 1-Butylpyridinium bis(trifluoromethylsulfonyl)imide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Bistriflimide82113-65-3Free acid Lithium bis(trifluoromethanesulfonyl)imide90076-65-6Salt 1-Butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide174899-83-3Salt 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide174899-82-2Salt 1-Butyl-1-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide223437-11-4Salt Butylpyridinium chloride1124-64-7Salt 1,2-Dimethyl-3-propylimidazolium bis(trifluoromethylsulfonyl)imide169051-76-7Salt 1-(2-Hydroxyethyl)-3-methylimidazolium Bis(trifluoromethanesulfonyl)imide174899-86-6Salt 1-Allyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide655249-87-9Salt 1-Butyl-2,3-dimethylimidazolium bis(trifluoromethylsulfonyl)imide350493-08-2Salt 1-Decyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide433337-23-6Salt Sliver bis(trifluoromethane sulfonimide)189114-61-2Salt

Similar compounds

Dodecylpyridinium bromide104-73-445 % similar Dodecylpyridinium chloride104-74-545 % similar Cetylpyridinium chloride123-03-545 % similar Cetylpyridinium bromide140-72-745 % similar Octylpyridinium bromide2534-66-945 % similar Tetradecylpyridinium chloride2785-54-845 % similar Cetylpyridinium chloride monohydrate6004-24-642 % similar N-Butyl-3-methylpyridinium hexafluorophosphate845835-03-240 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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