
 N1-(3-(1,3-Dioxoisoindolin-2-yl)propyl)-N6-(4-(isoxazol-3-yloxy)but-2-ynyl)-N1,N1,N6,N6-tetramethylhexane-1,6-diaminium dibromide

 78 78  0  0  0  0  0  0  0  0999 V2000
    5.7795    1.4661    0.2680 C   0  0  0  0  0
    5.4503   -0.0034    0.5033 N   0  0  0  0  0
    4.4065   -0.0214    1.6555 C   0  0  0  0  0
    4.7639   -0.5282   -0.7719 C   0  0  0  0  0
    4.3893   -2.0112   -0.8102 C   0  0  0  0  0
    4.0124   -2.5417   -2.2196 C   0  0  0  0  0
    2.8066   -1.9223   -2.9582 C   0  0  0  0  0
    3.0943   -0.5450   -3.5619 C   0  0  0  0  0
    1.8629    0.3159   -3.8893 C   0  0  0  0  0
    2.2828    1.7956   -4.2495 N   0  0  0  0  0
    2.8977    2.4649   -3.0179 C   0  0  0  0  0
    3.2256    1.7994   -5.4301 C   0  0  0  0  0
    0.9832    2.5768   -4.5744 C   0  0  0  0  0
    1.3103    3.9351   -5.0516 C   0  0  0  0  0
    1.7215    4.9978   -5.4524 C   0  0  0  0  0
    2.3636    6.2243   -5.9527 C   0  0  0  0  0
    3.7898    6.0702   -6.0072 O   0  0  0  0  0
    4.2710    5.4795   -7.1250 C   0  0  0  0  0
    3.4680    4.9523   -8.0514 N   0  0  0  0  0
    4.3212    4.4331   -9.0153 O   0  0  0  0  0
    5.6076    4.6413   -8.6338 C   0  0  0  0  0
    5.6301    5.2961   -7.4294 C   0  0  0  0  0
    6.6621   -0.8022    0.9454 C   0  0  0  0  0
    7.7921   -0.8083   -0.0882 C   0  0  0  0  0
    8.9086   -1.7889    0.2802 C   0  0  0  0  0
    9.5555   -1.4714    1.5374 N   0  0  0  0  0
    9.1457   -1.9619    2.7460 C   0  0  0  0  0
    8.1939   -2.6806    2.9790 O   0  0  0  0  0
   10.0179   -1.3732    3.7561 C   0  0  0  0  0
   10.0331   -1.5408    5.1252 C   0  0  0  0  0
   10.9823   -0.8082    5.8424 C   0  0  0  0  0
   11.8736    0.0650    5.1824 C   0  0  0  0  0
   11.8291    0.2255    3.7932 C   0  0  0  0  0
   10.8853   -0.5118    3.1072 C   0  0  0  0  0
   10.5574   -0.5520    1.6824 C   0  0  0  0  0
   11.0650    0.1547    0.8333 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
    6.4574    1.5427   -0.5876 H   0  0  0  0  0
    6.2519    1.8718    1.1666 H   0  0  0  0  0
    4.8570    2.0103    0.0387 H   0  0  0  0  0
    4.9340    0.2546    2.5752 H   0  0  0  0  0
    3.9963   -1.0266    1.7523 H   0  0  0  0  0
    3.6590    0.7437    1.4577 H   0  0  0  0  0
    5.4654   -0.3202   -1.5876 H   0  0  0  0  0
    3.9068    0.1185   -0.9216 H   0  0  0  0  0
    3.5750   -2.2303   -0.1142 H   0  0  0  0  0
    5.2383   -2.6182   -0.4784 H   0  0  0  0  0
    3.7977   -3.6123   -2.0999 H   0  0  0  0  0
    4.8954   -2.4815   -2.8671 H   0  0  0  0  0
    1.9343   -1.9207   -2.3069 H   0  0  0  0  0
    2.5397   -2.5903   -3.7877 H   0  0  0  0  0
    3.6856   -0.7080   -4.4695 H   0  0  0  0  0
    3.7418    0.0100   -2.9022 H   0  0  0  0  0
    1.1354    0.3885   -3.0866 H   0  0  0  0  0
    1.3559   -0.0823   -4.7758 H   0  0  0  0  0
    2.1990    2.4002   -2.1839 H   0  0  0  0  0
    3.1092    3.5125   -3.2522 H   0  0  0  0  0
    3.8523    1.9914   -2.7829 H   0  0  0  0  0
    2.7349    1.2973   -6.2691 H   0  0  0  0  0
    4.1467    1.2799   -5.1554 H   0  0  0  0  0
    3.4928    2.8233   -5.6949 H   0  0  0  0  0
    0.3730    2.6023   -3.6651 H   0  0  0  0  0
    0.4561    2.0128   -5.3510 H   0  0  0  0  0
    2.1759    7.0339   -5.2376 H   0  0  0  0  0
    1.9467    6.5615   -6.9090 H   0  0  0  0  0
    6.3617    4.2713   -9.3134 H   0  0  0  0  0
    6.4953    5.6002   -6.8616 H   0  0  0  0  0
    6.3230   -1.8136    1.1862 H   0  0  0  0  0
    7.0154   -0.3331    1.8713 H   0  0  0  0  0
    8.2190    0.1971   -0.1831 H   0  0  0  0  0
    7.4184   -1.0946   -1.0759 H   0  0  0  0  0
    9.6700   -1.7684   -0.5084 H   0  0  0  0  0
    8.5050   -2.8060    0.3360 H   0  0  0  0  0
    9.3349   -2.2090    5.6195 H   0  0  0  0  0
   11.0333   -0.9094    6.9256 H   0  0  0  0  0
   12.6021    0.6243    5.7675 H   0  0  0  0  0
   12.5027    0.9026    3.2779 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2 23  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 11 59  1  0  0  0
 12 60  1  0  0  0
 12 61  1  0  0  0
 12 62  1  0  0  0
 13 14  1  0  0  0
 13 63  1  0  0  0
 13 64  1  0  0  0
 14 15  3  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 65  1  0  0  0
 16 66  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 67  1  0  0  0
 22 68  1  0  0  0
 23 24  1  0  0  0
 23 69  1  0  0  0
 23 70  1  0  0  0
 24 25  1  0  0  0
 24 71  1  0  0  0
 24 72  1  0  0  0
 25 26  1  0  0  0
 25 73  1  0  0  0
 25 74  1  0  0  0
 26 35  1  0  0  0
 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 75  1  0  0  0
 31 32  2  0  0  0
 31 76  1  0  0  0
 32 33  1  0  0  0
 32 77  1  0  0  0
 33 34  2  0  0  0
 33 78  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
M  CHG  4   2   1  10   1  37  -1  38  -1
M  END

>  <Chemical Name>
N1-(3-(1,3-Dioxoisoindolin-2-yl)propyl)-N6-(4-(isoxazol-3-yloxy)but-2-ynyl)-N1,N1,N6,N6-tetramethylhexane-1,6-diaminium dibromide

>  <PubChem CID>
11505652

>  <Formula>
C28H40Br2N4O4

>  <Molecular Weight>
656.460000

>  <IUPAC Name>
6-[dimethyl-[4-(1,2-oxazol-3-yloxy)but-2-ynyl]azaniumyl]hexyl-[3-(1,3-dioxoisoindol-2-yl)propyl]-dimethylazanium;dibromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CC#CCOC1=NOC=C1)CCCN2C(=O)C3=CC=CC=C3C2=O.[Br-].[Br-]

>  <Isomeric SMILES>
C[N+](C)(CCCCCC[N+](C)(C)CC#CCOC1=NOC=C1)CCCN2C(=O)C3=CC=CC=C3C2=O.[Br-].[Br-]

>  <InChI Std. ID>
InChI=1S/C28H40N4O4.2BrH/c1-31(2,20-11-12-22-35-26-16-23-36-29-26)18-9-5-6-10-19-32(3,4)21-13-17-30-27(33)24-14-7-8-15-25(24)28(30)34;;/h7-8,14-16,23H,5-6,9-10,13,17-22H2,1-4H3;2*1H/q+2;;/p-2

>  <InChI Key>
BXBQGCJIUWCZHF-UHFFFAOYSA-L

