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90823-38-4 molecular structure
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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 and InChIs

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

Cite this record

CBID:131169 http://www.chembase.cn/molecule-131169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,3-trioxo-2,3-dihydro-1λ6,2-benzothiazol-2-ide; benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium
IUPAC Traditional name
1,1,3-trioxo-2H-1λ6,2-benzothiazol-2-ide; benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium
Synonyms
Denatonium saccharide
CAS Number
90823-38-4
MDL Number
MFCD00214097
PubChem SID
162225447
PubChem CID
64772

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D2418 external link Add to cart Please log in.
Data Source Data ID
PubChem 64772 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.139892  H Acceptors
H Donor LogD (pH = 5.5) 0.405056 
LogD (pH = 7.4) 0.40553752  Log P 0.40504986 
Molar Refractivity 114.4558 cm3 Polarizability 39.03242 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥95% (perchloric acid titration) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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