1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-ide; benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium

• ChemBase ID: 131169
• Molecular Formular: C28H33N3O4S
• Molecular Mass: 507.64432
• Monoisotopic Mass: 507.21917755
• SMILES: CC[N+](CC)(Cc1ccccc1)CC(=O)Nc1c(cccc1C)C.c1ccc2c(c1)C(=O)[N-]S2(=O)=O
• Canonical SMILES: O=C1[N-]S(=O)(=O)c2c1cccc2.CC[N+](Cc1ccccc1)(CC(=O)Nc1c(C)cccc1C)CC
• 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)
• InChIKey: AOVWCKBXCSVODH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,3-trioxo-2,3-dihydro-1λ^6,2-benzothiazol-2-ide; benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium
• IUPAC Traditional name: 1,1,3-trioxo-2H-1λ^6,2-benzothiazol-2-ide; benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium
• Synonyms: Denatonium saccharide

Database IDs

• CAS Number: 90823-38-4
• MDL Number: MFCD00214097
• PubChem SID: 162225447
• PubChem CID: 64772

CALCULATED PROPERTIES

• Acid pKa: 12.139892
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.405056
• LogD (pH = 7.4): 0.40553752
• Log P: 0.40504986
• Molar Refractivity: 114.4558 cm^3
• Polarizability: 39.03242 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (perchloric acid titration)