
 N-Allyl Brucine Iodide

 63 69  0  0  0  0  0  0  0  0999 V2000
    2.7013   -0.0720   -1.1743 C   0  0  0  0  0
    4.0256    0.4479   -1.2245 O   0  0  0  0  0
    4.2420    1.6727   -0.6405 C   0  0  0  0  0
    3.3058    2.7360   -0.5038 C   0  0  0  0  0
    3.6784    3.9289    0.1405 C   0  0  0  0  0
    4.9813    4.0559    0.5720 C   0  0  0  0  0
    5.9253    2.9911    0.4244 C   0  0  0  0  0
    5.5643    1.8104   -0.1858 C   0  0  0  0  0
    7.1616    3.3212    1.2109 C   0  0  0  0  0
    6.8863    2.7499    2.6885 C   0  0  0  0  0
    8.0224    1.7209    3.0061 C   0  0  0  0  0
    9.3073    2.1657    2.2130 N   0  0  0  0  0
    8.6940    3.0173    1.0644 C   0  0  0  0  0
    9.6137    4.2243    0.7364 C   0  0  0  0  0
    9.3350    5.2430    1.9333 C   0  0  0  0  0
    8.0081    5.9560    1.5907 C   0  0  0  0  0
    7.0167    4.9284    0.9720 C   0  0  0  0  0
    5.6153    5.1780    1.1650 N   0  0  0  0  0
    5.0884    6.3334    1.7103 C   0  0  0  0  0
    3.8863    6.5898    1.7316 O   0  0  0  0  0
    6.1151    7.3167    2.3307 C   0  0  0  0  0
    7.3772    6.5990    2.8284 C   0  0  0  0  0
    8.4150    7.4166    3.3825 O   0  0  0  0  0
    9.1890    6.8487    4.4675 C   0  0  0  0  0
    9.9373    5.5048    4.2891 C   0  0  0  0  0
   10.0259    4.7271    3.1807 C   0  0  0  0  0
   10.3453    3.1714    3.1718 C   0  0  0  0  0
   10.1195    1.0038    1.6812 C   0  0  0  0  0
    9.3866    0.1416    0.7011 C   0  0  0  0  0
    9.4547    0.2628   -0.6322 C   0  0  0  0  0
    2.0469    2.5447   -1.0127 O   0  0  0  0  0
    1.3060    3.7099   -1.3619 C   0  0  0  0  0
    2.7684   -1.1536   -1.3280 H   0  0  0  0  0
    2.0960    0.3326   -1.9902 H   0  0  0  0  0
    2.2315    0.0897   -0.1984 H   0  0  0  0  0
    2.9838    4.7492    0.2815 H   0  0  0  0  0
    6.2531    0.9774   -0.2815 H   0  0  0  0  0
    5.9132    2.2578    2.8006 H   0  0  0  0  0
    6.9163    3.5582    3.4277 H   0  0  0  0  0
    7.7323    0.7305    2.6468 H   0  0  0  0  0
    8.2740    1.6745    4.0686 H   0  0  0  0  0
    8.5320    3.5139    1.9372 H   0  0  0  0  0
   10.6709    3.9403    0.6807 H   0  0  0  0  0
    9.3673    4.6665   -0.2353 H   0  0  0  0  0
    8.5794    4.8555    2.6359 H   0  0  0  0  0
    8.2362    6.7453    0.8599 H   0  0  0  0  0
    7.1699    5.0807   -0.1145 H   0  0  0  0  0
    6.3564    8.0888    1.5912 H   0  0  0  0  0
    5.6388    7.8238    3.1780 H   0  0  0  0  0
    7.0571    5.8652    3.5803 H   0  0  0  0  0
    8.5111    6.7440    5.3231 H   0  0  0  0  0
    9.9329    7.6046    4.7415 H   0  0  0  0  0
   10.3246    5.1157    5.2315 H   0  0  0  0  0
   11.3382    3.0145    2.7398 H   0  0  0  0  0
   10.2938    2.7265    4.1691 H   0  0  0  0  0
   10.4416    0.4145    2.5469 H   0  0  0  0  0
   11.0137    1.4303    1.2115 H   0  0  0  0  0
    8.7978   -0.6781    1.1098 H   0  0  0  0  0
   10.0520    1.0242   -1.1250 H   0  0  0  0  0
    8.9151   -0.4282   -1.2791 H   0  0  0  0  0
    0.4439    3.3901   -1.9560 H   0  0  0  0  0
    1.9001    4.3938   -1.9787 H   0  0  0  0  0
    0.9245    4.2128   -0.4673 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 18  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 27  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 15 45  1  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  CHG  1  12   1
M  END

>  <Chemical Name>
N-Allyl Brucine Iodide

>  <PubChem CID>
10793015

>  <Formula>
C26H31N2O4+

>  <Molecular Weight>
435.544000

>  <IUPAC Name>
(4aR,5aS,8aS,13aS,15aS,15bR)-10,11-dimethoxy-6-prop-2-enyl-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-6-ium-14-one

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C34CC[N+]5(C3CC6C7C4N2C(=O)CC7OCC=C6C5)CC=C)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)[C@]34CC[N+]5([C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)CC=C)OC

>  <InChI Std. ID>
InChI=1S/C26H31N2O4/c1-4-7-28-8-6-26-17-11-19(30-2)20(31-3)12-18(17)27-23(29)13-21-24(25(26)27)16(10-22(26)28)15(14-28)5-9-32-21/h4-5,11-12,16,21-22,24-25H,1,6-10,13-14H2,2-3H3/q+1/t16-,21-,22-,24-,25-,26+,28?/m0/s1

>  <InChI Key>
AONOIOROLLXNKA-NZKWEKDOSA-N

