Denatonium hydroxide

CAT: 0926-XIA60806-02Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0926-XIA60806-02Size:250 mg

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CAS Number

222608-06-2

Smiles

CC[N+] (CC) (CC1=CC=CC=C1) CC (=O) NC2=C (C=CC=C2C) C.[OH-]

Molecular Formula

C21H30N2O2

Molecular Weight

342.5 g/mol

Controlled

Chemical Information

Denatonium hydroxide

CAS Number	222608-06-2
PubChem CID	16726150
IUPAC Name	benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium hydroxide
Molecular Formula	C21H30N2O2
Molecular Weight	342.5
Topological Polar Surface Area	30.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Heavy Atom Count	25
Formal Charge	0
Complexity	375

SMILES

CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[OH-]

InChI

InChI=1S/C21H28N2O.H2O/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;/h7-14H,5-6,15-16H2,1-4H3;1H2

InChIKey

XJUUDTMUUDAAPP-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 222608-06-2

CID: 16726150

Formula: C21H30N2O2

MW: 342.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	342.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	342.230728204
Monoisotopic Mass	342.230728204
Topological Polar Surface Area	30.1 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	375
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
Compound Is Canonicalized	Yes

Catalog	Name
FD53581-01	Denatonium benzoate
FP34861-01	Potassium hydroxide
FT145658-01	Trimethyltin hydroxide
FB03440-01	Barium hydroxide
CAA59711-01	Chlordene hydroxide
FA01536-01	Aluminium hydroxide
FI71577-01	Iron hydroxide
FB37567	Bismuth hydroxide
FT75544	Tetramethylammonium hydroxide pentahydrate
MAA17902-01	Sodium hydroxide monohydrate