Mrv1652306031607242D          

 19 21  0  0  0  0            999 V2000
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691    0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19 17  2  0  0  0  0
 19 18  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
CHEM043891

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
LBGPXIPGGRQBJW-UHFFFAOYSA-N

> <FORMULA>
C17H17N2

> <MOLECULAR_WEIGHT>
249.336

> <EXACT_MASS>
249.138624976

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
29.46532769091961

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.25612580852825406

> <ALOGPS_LOGS>
-4.84

> <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>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
difenzoquat

> <JCHEM_VEBER_RULE>
1

> <NAME>
Difenzoquat

> <CAS>
49866-87-7

$$$$