chempirical

Denatonium

C28H34N2O3CAS 3734-33-6446.59 g/mol

Open in Covalent MOL file
N+O−NOHO
Carboxylic acidImineQuaternary ammonium

Properties

Molecular formula
C28H34N2O3
Molar mass
446.59 g/mol
Exact mass
446.2569 Da
Melting point
168 °C
logP
5.14Crippen estimate
Polar surface area
72.7 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
8

Identifiers

CAS number
3734-33-6
SMILES
CC[N+](CC)(CC([O-])=Nc1c(C)cccc1C)Cc1ccccc1.O=C(O)c1ccccc1
InChIKey
VWTINHYPRWEBQY-UHFFFAOYSA-N
InChI
InChI=1S/C21H28N2O.C7H6O2/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)

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Names and synonyms

16 names · show all
  • Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate (1:1)
  • Ammonium, benzyldiethyl[(2,6-xylylcarbamoyl)methyl]-, benzoate
  • Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium benzoate
  • Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate
  • THS 839
  • Bitrex
  • Denatonium benzoate
  • Win 16568
  • Lignocaine benzyl benzoate
  • Anispray
  • Gori
  • ECX 95BY
  • NSC 157658
  • N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl(phenylmethyl)ammonium benzoate
  • Aversion
  • Bitterant bitrex PG

Work with Denatonium

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

Similar compounds

Denatonium saccharide90823-38-463 % similar Benzyltriethylammonium hydroxide1836-42-638 % similar 4-Benzyloxy-3,5-dimethylbenzoic acid97888-80-738 % similar Benzoic acid65-85-037 % similar Benzyltriethylammonium bromide5197-95-536 % similar Benzyltriethylammonium chloride56-37-136 % similar M-Toluic acid99-04-735 % similar 2,6-Dimethylbenzoic acid632-46-234 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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