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Technical details about Denatonium Acetate, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: 1995890-04-4, 8qg4dat7rw, Benzenemethanaminium, n-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethyl-, acetate (1:1), Schembl17061690, Unii-8qg4dat7rw
Molecular Formula
C23H32N2O3
Molecular Weight
384.5  g/mol
InChI Key
MRXPBBXBHPUCQZ-UHFFFAOYSA-N
FDA UNII
8QG4DAT7RW

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;acetate
2.1.2 InChI
InChI=1S/C21H28N2O.C2H4O2/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;1-2(3)4/h7-14H,5-6,15-16H2,1-4H3;1H3,(H,3,4)
2.1.3 InChI Key
MRXPBBXBHPUCQZ-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.CC(=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
8QG4DAT7RW
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 1995890-04-4

2. 8qg4dat7rw

3. Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-n,n-diethyl-, Acetate (1:1)

4. Schembl17061690

5. Unii-8qg4dat7rw

2.4 Create Date
2016-02-23
3 Chemical and Physical Properties
Molecular Weight 384.5 g/mol
Molecular Formula C23H32N2O3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area69.2
Heavy Atom Count28
Formal Charge0
Complexity401
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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