Mrv1572004221605172D          

 22 21  0  0  0  0            999 V2000
   -3.2433   -1.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -1.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1822   -0.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0171   -0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325   -0.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1345   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6502   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    1.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791    0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0791   -0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    1.8623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3646   -1.4377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    1.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -0.6127    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.6368    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.2123    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.1507    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.0877    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19  3  1  0  0  0  0
 19  5  1  0  0  0  0
 20  4  1  0  0  0  0
 20  6  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
M  CHG  4  19   1  20   1  21  -1  22  -1
M  END
> <DATABASE_ID>
CHEM018929

> <DATABASE_NAME>
chemdb

> <SMILES>
[Cl-].[Cl-].C[N+](C)(C)CC[N+]1(C)CC2=C(C1)C(Cl)=C(Cl)C(Cl)=C2Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H20Cl4N2.2ClH/c1-19(2,3)5-6-20(4)7-9-10(8-20)12(16)14(18)13(17)11(9)15;;/h5-8H2,1-4H3;2*1H/q+2;;/p-2

> <INCHI_KEY>
DXXUGBPKQDTBQW-UHFFFAOYSA-L

> <FORMULA>
C14H20Cl6N2

> <MOLECULAR_WEIGHT>
429.03

> <EXACT_MASS>
425.9757649

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.02444211256274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5,6,7-tetrachloro-2-methyl-2-[2-(trimethylazaniumyl)ethyl]-2,3-dihydro-1H-isoindol-2-ium dichloride

> <ALOGPS_LOGP>
-1.77

> <JCHEM_LOGP>
-4.22398012094349

> <ALOGPS_LOGS>
-8.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.382129516893851

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.70326575281971

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
112.2208

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.31e-07 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorisondamine dichloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
Chlorisondamine chloride

> <CAS>
69-27-2

> <SYNONYMS>
chlorisondamine

$$$$