
 W-84 dibromide

 86 87  0  0  0  0  0  0  0  0999 V2000
    6.0817    0.5302    0.8536 C   0  0  0  0  0
    5.3111   -0.7909    0.8997 N   0  0  0  0  0
    4.1054   -0.5265    1.8306 C   0  0  0  0  0
    4.7863   -1.0143   -0.5538 C   0  0  0  0  0
    4.1667   -2.3850   -0.7978 C   0  0  0  0  0
    3.6709   -2.5623   -2.2372 C   0  0  0  0  0
    2.8908   -3.8755   -2.3592 C   0  0  0  0  0
    2.7667   -4.3470   -3.8084 C   0  0  0  0  0
    2.0001   -5.6724   -3.8669 C   0  0  0  0  0
    2.1748   -6.4545   -5.2107 N   0  0  0  0  0
    1.8040   -5.5513   -6.3821 C   0  0  0  0  0
    3.6181   -6.9299   -5.3454 C   0  0  0  0  0
    1.2103   -7.6721   -5.1313 C   0  0  0  0  0
    1.2631   -8.5956   -6.3510 C   0  0  0  0  0
    0.2979   -9.7742   -6.1833 C   0  0  0  0  0
    0.3205  -10.6462   -7.3421 N   0  0  0  0  0
   -0.4487  -10.4506   -8.4567 C   0  0  0  0  0
   -1.2393   -9.5543   -8.6769 O   0  0  0  0  0
   -0.0933  -11.5082   -9.4015 C   0  0  0  0  0
   -0.5919  -11.7920  -10.6576 C   0  0  0  0  0
   -0.0259  -12.8750  -11.3380 C   0  0  0  0  0
    1.0131  -13.6325  -10.7570 C   0  0  0  0  0
    1.5050  -13.3206   -9.4848 C   0  0  0  0  0
    0.9262  -12.2508   -8.8306 C   0  0  0  0  0
    1.2183  -11.6640   -7.5201 C   0  0  0  0  0
    2.1245  -12.0048   -6.7886 O   0  0  0  0  0
    6.2207   -1.8899    1.4248 C   0  0  0  0  0
    5.5091   -3.0830    2.0697 C   0  0  0  0  0
    6.5229   -4.1540    2.4797 C   0  0  0  0  0
    5.8675   -5.4050    2.8069 N   0  0  0  0  0
    5.2675   -5.6619    4.0105 C   0  0  0  0  0
    5.2226   -4.9595    5.0014 O   0  0  0  0  0
    4.6696   -6.9922    3.9004 C   0  0  0  0  0
    3.9522   -7.7327    4.8187 C   0  0  0  0  0
    3.5192   -9.0013    4.4180 C   0  0  0  0  0
    3.8111   -9.4932    3.1283 C   0  0  0  0  0
    4.5315   -8.7200    2.2125 C   0  0  0  0  0
    4.9427   -7.4690    2.6301 C   0  0  0  0  0
    5.6861   -6.4304    1.9186 C   0  0  0  0  0
    6.0356   -6.5065    0.7549 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0
    6.9724    0.3839    0.2342 H   0  0  0  0  0
    6.3739    0.7990    1.8734 H   0  0  0  0  0
    5.4431    1.3077    0.4227 H   0  0  0  0  0
    4.4971   -0.4433    2.8500 H   0  0  0  0  0
    3.4174   -1.3688    1.7709 H   0  0  0  0  0
    3.6660    0.4317    1.5576 H   0  0  0  0  0
    5.6671   -0.9152   -1.2019 H   0  0  0  0  0
    4.1185   -0.1865   -0.7983 H   0  0  0  0  0
    3.3444   -2.5750   -0.1034 H   0  0  0  0  0
    4.9242   -3.1598   -0.6390 H   0  0  0  0  0
    4.5349   -2.5664   -2.9129 H   0  0  0  0  0
    3.0311   -1.7266   -2.5406 H   0  0  0  0  0
    1.8936   -3.7478   -1.9204 H   0  0  0  0  0
    3.3969   -4.6576   -1.7792 H   0  0  0  0  0
    3.7741   -4.4416   -4.2210 H   0  0  0  0  0
    2.2443   -3.5839   -4.3967 H   0  0  0  0  0
    0.9261   -5.4897   -3.7428 H   0  0  0  0  0
    2.3311   -6.3574   -3.0772 H   0  0  0  0  0
    0.7673   -5.2285   -6.2562 H   0  0  0  0  0
    1.9280   -6.1112   -7.3120 H   0  0  0  0  0
    2.4829   -4.6952   -6.4001 H   0  0  0  0  0
    3.8488   -7.5833   -4.4991 H   0  0  0  0  0
    4.2872   -6.0683   -5.3619 H   0  0  0  0  0
    3.7298   -7.4661   -6.2905 H   0  0  0  0  0
    0.2001   -7.2658   -5.0032 H   0  0  0  0  0
    1.4825   -8.2262   -4.2247 H   0  0  0  0  0
    2.2714   -8.9961   -6.4973 H   0  0  0  0  0
    0.9980   -8.0517   -7.2632 H   0  0  0  0  0
   -0.7247   -9.4055   -6.0462 H   0  0  0  0  0
    0.5768  -10.3630   -5.3017 H   0  0  0  0  0
   -1.3887  -11.1999  -11.0966 H   0  0  0  0  0
   -0.3896  -13.1384  -12.3305 H   0  0  0  0  0
    1.4365  -14.4701  -11.3099 H   0  0  0  0  0
    2.3065  -13.8948   -9.0312 H   0  0  0  0  0
    6.8730   -1.4313    2.1783 H   0  0  0  0  0
    6.8545   -2.2034    0.5868 H   0  0  0  0  0
    4.7720   -3.5335    1.4041 H   0  0  0  0  0
    4.9574   -2.7700    2.9634 H   0  0  0  0  0
    7.0845   -3.8134    3.3570 H   0  0  0  0  0
    7.2320   -4.3415    1.6658 H   0  0  0  0  0
    3.7317   -7.3423    5.8073 H   0  0  0  0  0
    2.9478   -9.6181    5.1103 H   0  0  0  0  0
    3.4662  -10.4863    2.8453 H   0  0  0  0  0
    4.7609   -9.0850    1.2174 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  4 50  1  0  0  0
  5  6  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  7 56  1  0  0  0
  8  9  1  0  0  0
  8 57  1  0  0  0
  8 58  1  0  0  0
  9 10  1  0  0  0
  9 59  1  0  0  0
  9 60  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 61  1  0  0  0
 11 62  1  0  0  0
 11 63  1  0  0  0
 12 64  1  0  0  0
 12 65  1  0  0  0
 12 66  1  0  0  0
 13 14  1  0  0  0
 13 67  1  0  0  0
 13 68  1  0  0  0
 14 15  1  0  0  0
 14 69  1  0  0  0
 14 70  1  0  0  0
 15 16  1  0  0  0
 15 71  1  0  0  0
 15 72  1  0  0  0
 16 25  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 73  1  0  0  0
 21 22  2  0  0  0
 21 74  1  0  0  0
 22 23  1  0  0  0
 22 75  1  0  0  0
 23 24  2  0  0  0
 23 76  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 77  1  0  0  0
 27 78  1  0  0  0
 28 29  1  0  0  0
 28 79  1  0  0  0
 28 80  1  0  0  0
 29 30  1  0  0  0
 29 81  1  0  0  0
 29 82  1  0  0  0
 30 39  1  0  0  0
 30 31  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 83  1  0  0  0
 35 36  2  0  0  0
 35 84  1  0  0  0
 36 37  1  0  0  0
 36 85  1  0  0  0
 37 38  2  0  0  0
 37 86  1  0  0  0
 38 39  1  0  0  0
 39 40  2  0  0  0
M  CHG  4   2   1  10   1  41  -1  42  -1
M  END

>  <Chemical Name>
W-84 dibromide

>  <PubChem CID>
167961

>  <Formula>
C32H44Br2N4O4

>  <Molecular Weight>
708.536000

>  <IUPAC Name>
3-(1,3-dioxoisoindol-2-yl)propyl-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium;dibromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2=CC=CC=C2C1=O)CCCN3C(=O)C4=CC=CC=C4C3=O.[Br-].[Br-]

>  <Isomeric SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)C2=CC=CC=C2C1=O)CCCN3C(=O)C4=CC=CC=C4C3=O.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C32H44N4O4.2BrH/c1-35(2,23-13-19-33-29(37)25-15-7-8-16-26(25)30(33)38)21-11-5-6-12-22-36(3,4)24-14-20-34-31(39)27-17-9-10-18-28(27)32(34)40;;/h7-10,15-18H,5-6,11-14,19-24H2,1-4H3;2*1H/q+2;;/p-2

>  <InChI Key>
DZRJZDQAGMZGGA-UHFFFAOYSA-L

