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Denatonium Chloride

CAT: 0572-TRC-D231708-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D231708-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1674-99-3
Synonyms
Lignocaine Benzyl Chloride; Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium Chloride; N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-benzenemethanaminium Chloride; Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]benzenemethanaminium Chloride
Hazard Statement
Causes skin irritation
Purity
>95% (HPLC)
Smiles
[Cl-].CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc2ccccc2
Molecular Formula
C21H29ClN2O
Molecular Weight
360.92
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Denatonium chloride
CAS Number1674-99-3
PubChem CID15487
IUPAC Namebenzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium chloride
Molecular FormulaC21H29ClN2O
Molecular Weight360.9
Topological Polar Surface Area29.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity375
SMILES
CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.[Cl-]
InChI
InChI=1S/C21H28N2O.ClH/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;1H
InChIKey
YNQALPDYZRNHNK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Denatonium chloride
CAS: 1674-99-3
CID: 15487
Formula: C21H29ClN2O
MW: 360.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass360.1968412
Monoisotopic Mass360.1968412
Topological Polar Surface Area29.1 Ų
Heavy Atom Count25
Formal Charge0
Complexity375
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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