
 CHEMBL593685

 39 38  0  0  0  0  0  0  0  0999 V2000
    0.1448   -2.1590   -1.8577 C   0  0  0  0  0
    1.1385   -1.4311   -0.9173 C   0  0  0  0  0
    2.2492   -2.3229   -0.2670 C   0  0  0  0  0
    3.3213   -2.6211   -1.1720 O   0  0  0  0  0
    3.7628   -1.5601   -2.0227 C   0  0  0  0  0
    2.5961   -0.7112   -2.5613 C   0  0  0  0  0
    1.7286   -0.2962   -1.5297 O   0  0  0  0  0
    4.9119   -0.6766   -1.4340 C   0  0  0  0  0
    6.2174   -1.3518   -1.1268 N   0  0  0  0  0
    6.0953   -2.3483   -0.0393 C   0  0  0  0  0
    6.7897   -2.0051   -2.3285 C   0  0  0  0  0
    7.1703   -0.3058   -0.6762 C   0  0  0  0  0
    2.7642   -1.6300    1.0162 C   0  0  0  0  0
    1.6673   -3.6778    0.1898 C   0  0  0  0  0
    1.4819    3.0367   -0.4571 I   0  0  0  0  0
   -0.5692   -1.4228   -2.2844 H   0  0  0  0  0
   -0.4554   -2.8987   -1.2880 H   0  0  0  0  0
    0.6434   -2.7108   -2.6783 H   0  0  0  0  0
    0.4807   -1.0530   -0.1031 H   0  0  0  0  0
    4.1788   -2.0222   -2.9399 H   0  0  0  0  0
    2.9807    0.1775   -3.1052 H   0  0  0  0  0
    2.0415   -1.2620   -3.3462 H   0  0  0  0  0
    4.5630   -0.1071   -0.5586 H   0  0  0  0  0
    5.1140    0.1052   -2.2037 H   0  0  0  0  0
    5.6944   -1.8806    0.8836 H   0  0  0  0  0
    7.0892   -2.7806    0.2171 H   0  0  0  0  0
    5.4568   -3.2055   -0.3300 H   0  0  0  0  0
    6.8719   -1.2866   -3.1744 H   0  0  0  0  0
    6.1790   -2.8725   -2.6562 H   0  0  0  0  0
    7.8089   -2.4030   -2.1209 H   0  0  0  0  0
    7.3267    0.4657   -1.4636 H   0  0  0  0  0
    8.1664   -0.7390   -0.4307 H   0  0  0  0  0
    6.7971    0.2121    0.2367 H   0  0  0  0  0
    3.1318   -0.6084    0.8405 H   0  0  0  0  0
    3.5525   -2.2381    1.5035 H   0  0  0  0  0
    1.9370   -1.5179    1.7504 H   0  0  0  0  0
    1.3175   -4.2746   -0.6770 H   0  0  0  0  0
    0.8189   -3.5335    0.8943 H   0  0  0  0  0
    2.4488   -4.2828    0.6995 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
M  CHG  2   9   1  15  -1
M  END

>  <Chemical Name>
CHEMBL593685

>  <PubChem CID>
46227482

>  <Formula>
C11H24INO2

>  <Molecular Weight>
329.222000

>  <IUPAC Name>
trimethyl-[[(2R,5R)-5,6,6-trimethyl-1,4-dioxan-2-yl]methyl]azanium;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1C(OC(CO1)C[N+](C)(C)C)(C)C.[I-]

>  <Isomeric SMILES>
C[C@@H]1C(O[C@@H](CO1)C[N+](C)(C)C)(C)C.[I-]

>  <InChI Std. ID>
InChI=1S/C11H24NO2.HI/c1-9-11(2,3)14-10(8-13-9)7-12(4,5)6;/h9-10H,7-8H2,1-6H3;1H/q+1;/p-1/t9-,10-;/m1./s1

>  <InChI Key>
ARKMSPVEHZPKKM-DHTOPLTISA-M

