Mrv0541 04251301002D          

 25 26  0  0  0  0            999 V2000
   -0.1934    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.9679    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4741    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    1.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279    1.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8718    0.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059   -0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -1.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -2.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0606   -2.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9113   -0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    0.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7817   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -0.2063    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7817    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -0.2062    0.0000 O   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
  3  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
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  CHG  2   2   1  22  -1
M  END
> <DATABASE_ID>
T3D3829

> <DATABASE_NAME>
t3db

> <SMILES>
COS([O-])(=O)=O.CN1C(=CC(C2=CC=CC=C2)=[N+]1C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N2.CH4O4S/c1-18-16(14-9-5-3-6-10-14)13-17(19(18)2)15-11-7-4-8-12-15;1-5-6(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

> <INCHI_KEY>
XQEMNBNCQVQXMO-UHFFFAOYSA-M

> <FORMULA>
C18H20N2O4S

> <MOLECULAR_WEIGHT>
360.427

> <EXACT_MASS>
360.114377828

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
29.464970424813515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethyl-3,5-diphenyl-1H-pyrazol-2-ium methyl sulfate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
0.25612580852825406

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
8.809999999999999

> <JCHEM_REFRACTIVITY>
100.52880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenzoquat methyl sulfate(1-)

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3829

> <NAME>
Difenzoquat metilsulfate

> <CAS>
43222-48-6

> <SYNONYMS>
1,2-Dimethyl-3,5-diphenyl-1H-pyrazol-2-ium methyl sulfate; 1,2-Dimethyl-3,5-diphenyl-1H-pyrazolinium methyl sulfate; 1,2-Dimethyl-3,5-diphenyl-1H-pyrazolium methyl sulfate; 1,2-Dimethyl-3,5-diphenyl-1H-pyrazolium Methylsulfate; 1,2-Dimethyl-3,5-diphenylpyrazolium methylsulphate; Avenge; Difenzoquat methyl sulfate; Difenzoquat methyl sulphate; difenzoquat metilsulfate; Finaven; Yeh-Yan-Ku; Yeyanku

> <TYPES>
Pesticide; Herbicide; Synthetic Compound

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