6243
  -OEChem-04242404482D

 42 41  0     0  0  0  0  0  0999 V2000
    1.7320    0.0794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.0794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0794    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7353    6.0772    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    3.7353    8.5744    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.1279    2.0794    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6595    1.3106    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9369    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505    1.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9369    2.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0717    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    2.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4909    1.0610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2836    0.9777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    0.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    0.9655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    3.1934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933    3.4511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965    2.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5038    2.4124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3014    2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385    3.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    3.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1041    0.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9701    0.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8329    1.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    1.7552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6117    2.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    2.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7073    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5733    0.1372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  CHG  4   5  -1   6  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
6243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAHAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAIAAAAADALBGCQCAIMAAACAAgBAAACCAAAgBAAAikAIBogIYCKBkhGUIAhggACIiAcQgIAOhAAQIACRAAQIACBAASIACAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-isoindolin-2-ium-2-yl)ethyl]ammonium;dichloride

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]ammonium;dichloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium;dichloride

> <PUBCHEM_IUPAC_NAME>
trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)ethyl]azanium;dichloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[2-[4,5,6,7-tetrakis(chloranyl)-2-methyl-1,3-dihydroisoindol-2-ium-2-yl]ethyl]azanium;dichloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimethyl-[2-(4,5,6,7-tetrachloro-2-methyl-isoindolin-2-ium-2-yl)ethyl]ammonium;dichloride

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
DXXUGBPKQDTBQW-UHFFFAOYSA-L

> <PUBCHEM_EXACT_MASS>
427.972815

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20Cl6N2

> <PUBCHEM_MOLECULAR_WEIGHT>
429.0

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

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

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.975765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  19  8
14  20  8
19  21  8
20  22  8
21  22  8

$$$$