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Denatonium Saccharide
CAS: 90823-38-4 | C28H33N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90823-38-4
Molecular Formula:
C28H33N3O4S
Molecular Mass:
507.66 g/mol
Names and Synonyms:
Denatonium Saccharide
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
Denatonium saccharide
Ro-Pel
Super Vilex
Amerex
Denatonium saccharinate
Identifiers:
SMILES:
CC[N+](CC)(CC([O-])=Nc1c(C)cccc1C)Cc1ccccc1.O=S1(=O)N=C(O)c2ccccc21
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.66 g/mol | CAS Common Chemistry |
| 507.6560000000002 g/mol | RDKit | |
| 507.2191775359999 g/mol | RDKit | |
| Canonical SMILES | O=C1[N-]S(=O)(=O)C=2C=CC=CC12.O=C(NC=1C(=CC=CC1C)C)C[N+](CC=2C=CC=CC2)(CC)CC | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=AOVWCKBXCSVODH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Denatonium saccharide | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 102.15 Ų | RDKit |
| LogP | 4.444040000000004 | RDKit |
| Molar Refractivity | 142.15999999999988 | RDKit |
