Denatonium Acetate

Synopsis, Chemistry

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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

Denatonium Acetate

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 Formula	C₂₃H₃₂N₂O₃
Molecular Weight	384.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	69.2
Heavy Atom Count	28
Formal Charge	0
Complexity	401
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2