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Denatonium benzoate

CAT: 0024-sc-234525CSize: 100 gDry Ice: NoHazardous: No
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CAT#:0024-sc-234525CSize:100 g
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CAS Number
3734-33-6

Chemical Information

Denatonium Benzoate

See also: Denatonium (has active moiety).

CAS Number3734-33-6
PubChem CID19518
IUPAC Namebenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium benzoate
Molecular FormulaC28H34N2O3
Molecular Weight446.6
Topological Polar Surface Area69.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Heavy Atom Count33
Formal Charge0
Complexity473
SMILES
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-]
InChI
InChI=1S/C21H28N2O.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9)
InChIKey
VWTINHYPRWEBQY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Denatonium Benzoate
CAS: 3734-33-6
CID: 19518
Formula: C28H34N2O3
MW: 446.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass446.25694295
Monoisotopic Mass446.25694295
Topological Polar Surface Area69.2 Ų
Heavy Atom Count33
Formal Charge0
Complexity473
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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