AG00I7CS

3734-33-6 | Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate

AG00I7CS

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CAS Number	3734-33-6
Catalog Number	AG00I7CS(AGN-PC-0RDRXN)
Chemical Name	Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate
EC Number	223-095-2
IUPAC Name	benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate
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)
InChI Key	VWTINHYPRWEBQY-UHFFFAOYSA-N
MDL Number	MFCD00031578
Molecular Formula	C28H34N2O3
Molecular Weight	446.5812
SMILES	O=C(NC1=C(C)C=CC=C1C)C[N+](CC)(CC2=CC=CC=C2)CC.O=C([O-])C3=CC=CC=C3
UNII	M5BA6GAF1O
Synonyms	Bitrex, denatonium, denatonium benzoate, denatonium chloride, DENATONIUM BENZOATE, 3734-33-6, Bitrex, Lidocaine benzyl benzoate, Anispray, Aversion, Denatonium (benzoate), Gori, THS-839, Caswell No. 083BB, UNII-M5BA6GAF1O, Denatonium benzoate anhydrous, WIN 16568, BENZYLDIETHYL, Denatonii benzoas [INN-Latin], EINECS 223-095-2, Benzoate de denatonium [INN-French], Benzoato de denatonio [INN-Spanish], M5BA6GAF1O, Denatonium benzoate [USAN:INN:BAN], EPA Pesticide Chemical Code 009106, NSC 157658, Denatonium benzoate granules, MFCD00031578, Benzyldiethyl((2,6-xylylcarbamoyl)methyl)ammonium benzoate, Benzyldiethyl[(2,6-xylylcarbamoyl)methyl]ammonium benzoate, NCGC00017043-02, AK161798, CAS-3734-33-6, N-Benzyl-2-((2,6-dimethylphenyl)amino)-N,N-diethyl-2-oxoethanaminium benzoate, Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate, DSSTox_CID_14376, DSSTox_RID_79149, DSSTox_GSID_34376, W-106547, ((2,6-Xylylcarbamoyl)methyl)diethyl benzyl ammonium benzoate, C28H34N2O3, Ammonium, benzyldiethyl((2,6-xylylcarbamoyl)methyl)-, benzoate, Benzyldiethyl[(2,6-dimethylphenylcarbamoyl)methyl]ammonium Benzoate, Denatonii benzoas, N-(2-((2,6-Dimethylphenyl)amino)-2-oxoethyl)-N,N-diethylbenzeneme- thanaminium benzoate, Benzoato de denatonio, Benzoate de denatonium, 2-[diethylbenzylamino]-N-(2,6-dimethylphenyl)acetamide, benzoic acid, Benzenemethanaminium, N-(2-((2,6-dimethylphenyl)amino)-2-oxoethyl)-N,N-diethyl-, benzoate (1:1), Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate (1:1), AC1L2EAG, AC1Q5LWT, SCHEMBL49511, MLS002154073, Denatonium benzoate, >=98%, CHEMBL1371493, Denatonium Benzoate 25% in EG, DTXSID8034376, THS 839, VWTINHYPRWEBQY-UHFFFAOYSA-N, HMS1571A03, HMS2093L12, HMS2098A03, HMS2233O05, HMS3373C04, HMS3715A03, Pharmakon1600-01505987, EBD28935, HY-B1146, KS-000001ET, Tox21_110754, Tox21_301587, NSC157658, NSC759299, SBB057812, AKOS015888129, Tox21_110754_1, APN0000341, CCG-213592, CS-4750, MCULE-8272134756, NSC-157658, NSC-759299, Denatonium benzoate, analytical standard, NCGC00017043-01, NCGC00091886-04, NCGC00164432-01, NCGC00255373-01, AC-14888, AN-20948, AS-15511, BC208282, CC-26334, LS-16789, P665, SC-13384, SMR001233385, Ammonium,6-xylylcarbamoyl)methyl]-, benzoate, D2124, FT-0622841, ST24048507, ST51007042, K-8241, A823606, C-22434, I01-0224, Benzyldiethyl(2,6-xylylcarbamoylmethyl)ammonium benzoate, BENZYLDIETHYL [(2,6-XYLYLCARBAMOYL)-AMMONIUM BENZO, Benzyldiethyl(2,6-xylyl-carbamoyl-methyl)-ammonium benzoate, Denatonium benzoate, certified reference material, TraceCERT(R), benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium benzoate, benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate, benzyl({[(2,6-dimethylphenyl)carbamoyl]methyl})diethylazanium benzoate, benzyl-[(2,6-dimethylphenyl)carbamoylmethyl]-diethyl-azanium benzoate, Benzyl-[(2,6-dimethylphenylcarbamoyl)methyl]-diethylammonium benzoate, benzyl-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium benzoate, Denatonium benzoate, United States Pharmacopeia (USP) Reference Standard, N,N-Diethyl-N-[(2,6-dimethylphenylcarbamoyl)methyl]benzylammonium benzoate, [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium benzoate, Benzenemethanaminium,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate, Benzenemethanaminium,N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate, N,N-Diethyl-N-[(2,6-dimethylphenyl-carbamoyl)-methyl]-benzyl-ammonium benzoate, N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-benzenemethanaminium benzoate, N-benzyl-2-(2,6-dimethylphenylamino)-N,N-diethyl-2-oxoethanaminium benzoate, [2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium benzoate, N,N- paragraph signthornOO>>u-N-[(2,6- paragraph signthorn(1/4)x+/-(1/2)>>u degrees +/->>u(1/4)xo pound>>u)(1/4)x>>u]-UEth>>u-+/-(1/2)(1/4)xEai section sign, N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-benzenemethanaminium benzoate; N,N-Diethyl-N-[(2,6-dimethylphenylcarbamoyl)methyl]benzylammonium benzoate; Benzyldiethyl(2,6-xylylcarbamoylmethyl)ammonium benzoate, UEth>>u paragraph signthornOO>>u[(2,6- paragraph signthorn(1/4)x+/-(1/2)>>u degrees +/->>u(1/4)xo pound>>u)(1/4)x>>u]i section sign+/-(1/2)(1/4)xEaNI, Denatonium, Denatoniumbenzoate, Denatonium Chloride, Denathonium benzoate, Lignocaine benzyl benzoate, UNII-4YK5Z54AT2, C21H29N2O.C7H5O2, CID19518, ACN-041289, C21-H29-N2-O.C7-H5-O2, Denatonium benzoate, 99% - 100G 100g, C029408, C043414, Ammonium, benzyldiethyl[(2,6-xylylcarbamoyl)methyl]-, benzoate, Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl) amino]-2-oxoethyl]-N,N-diethyl-, benzoate, Benzenemethanaminium, N-[2-[(2,6-dimethylphenyl)amino]-2-oxoethyl]-N,N-diethyl-, benzoate, N-[2-(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethylbenzenemethana minium benzoate, 86398-53-0, Bencenometanaminio, N-[2-[(2,6-dimetilfenil) amino]-2-oxoetil]-N,N-dietil-, benzoato (1:1), N-[2-[(2,6-Dimethylphenyl)amino]-2-oxoethyl]-N,N-diethylbenzenemethanaminium benzoate (1:1),

Complexity	473
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	446.257g/mol
Formal Charge	0
Heavy Atom Count	33
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	446.591g/mol
Monoisotopic Mass	446.257g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	69.2A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number