Mrv1572004191601192D          

 26 25  0  0  0  0            999 V2000
   -0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0163   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.1191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7788    0.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788   -0.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    0.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.1191    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2062   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -5.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  3  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  1  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
M  CHG  4  13   1  14   1  16  -1  22  -1
M  END
> <DATABASE_ID>
CHEM004369

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2.2CH4O4S/c1-13-7-3-11(4-8-13)12-5-9-14(2)10-6-12;2*1-5-6(2,3)4/h3-10H,1-2H3;2*1H3,(H,2,3,4)/q+2;;/p-2

> <INCHI_KEY>
WXJYKXOIFICRPR-UHFFFAOYSA-L

> <FORMULA>
C14H20N2O8S2

> <MOLECULAR_WEIGHT>
408.44

> <EXACT_MASS>
408.06610796

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
22.005032569501353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1'-dimethyl-[4,4'-bipyridine]-1,1'-diium dimethyl sulfate

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-6.701610395610156

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
7.76

> <JCHEM_REFRACTIVITY>
59.19120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1'-dimethyl-[4,4'-bipyridine]-1,1'-diium bis(methyl sulfate(1-))

> <JCHEM_VEBER_RULE>
1

> <NAME>
Paraquat methosulfate

> <CAS>
2074-50-2

$$$$