I01-0224 Denatonium benzoate (CAS# 3734-33-6)

General Information
Catalog No.:	I01-0224
Synonym:	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
Cas#:	3734-33-6
MDL# :	MFCD00031578
Molecular Formula:	C28H34N2O3
Mole Weight:	446.58

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CC[N+](CC)(CC2=CC=CC=C2)CC(NC1=C(C)C=CC=C1C)=O.O=C([O-])C3=CC=CC=C3
  CDK  02091209442D

33 34  0  0  0  0            999 V2000
   -0.7145    1.4208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582   -1.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527   -1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545   -0.2394    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7564    0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1537   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5817    0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8105    0.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7808   -0.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079    0.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4376    1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1283   -0.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7003   -1.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4715   -1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707   -2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  CHG  2   1  -1  12   1
M  END

I01-0224 Denatonium benzoate (CAS# 3734-33-6)

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