chempirical

Denatonium saccharide

C28H33N3O4SCAS 90823-38-4507.65 g/mol

Open in Covalent MOL file
N+O−NOSOHNO
ImineQuaternary ammonium

Properties

Molecular formula
C28H33N3O4S
Molar mass
507.65 g/mol
Exact mass
507.2192 Da
logP
4.44Crippen estimate
Polar surface area
102.2 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
7

Identifiers

CAS number
90823-38-4
SMILES
CC[N+](CC)(CC([O-])=Nc1c(C)cccc1C)Cc1ccccc1.O=S1(=O)N=C(O)c2ccccc21
InChIKey
AOVWCKBXCSVODH-UHFFFAOYSA-N
InChI
InChI=1S/C21H28N2O.C7H5NO3S/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;9-7-5-3-1-2-4-6(5)12(10,11)8-7/h7-14H,5-6,15-16H2,1-4H3;1-4H,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, salt with 1,2-benzisothiazol-3(2H)-one 1,1-dioxide (1:1)
  • 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, ion(1-), N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethylbenzenemethanaminium
  • Ro-pel
  • Super vilex
  • Amerex
  • Denatonium saccharinate

Work with Denatonium saccharide

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

Denatonium3734-33-663 % similar Saccharin81-07-246 % similar Benzyltriethylammonium hydroxide1836-42-633 % similar Benzyltriethylammonium bromide5197-95-531 % similar Benzyltriethylammonium chloride56-37-131 % similar Xipamide14293-44-831 % similar

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

Elsewhere

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