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Molecule
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
Identifiers
CAS Registry Number
90823-38-4
SMILES
CC[N+](CC)(CC([O-])=Nc1c(C)cccc1C)Cc1ccccc1.O=S1(=O)N=C(O)c2ccccc21
InChI Key
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)
Names and Synonyms
- Denatonium Saccharide Synonym
- 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) Synonym
- 1,2-Benzisothiazol-3(2H)-one, 1,1-dioxide, ion(1-), N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethylbenzenemethanaminium Synonym
- Denatonium saccharide Synonym
- Ro-Pel Synonym
- Super Vilex Synonym
- Amerex Synonym
- Denatonium saccharinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 507.66 g/mol | CAS Common Chemistry |
| 507.6560000000002 g/mol | RDKit | |
| 507.656 g/mol | RDKit | |
| 507.649 g/mol | chempirical lib | |
| 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 |
| 4.444 | RDKit | |
| Molar Refractivity | 142.15999999999988 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 507.2191775359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 507.66 g/mol. Edit any field — others recompute live.
