
 CID 57486785

 26 25  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.9733    0.7146    0.4929 N   0  0  0  0  0
    2.8212    0.4974    1.4737 H   0  0  0  0  0
    3.1443    2.1915    0.2482 C   0  0  0  0  0
    3.3449    2.4953   -1.2427 C   0  0  0  0  0
    4.2359    1.5177   -1.9635 C   0  0  0  0  0
    4.5626    0.3210   -1.4366 C   0  0  0  0  0
    4.0680   -0.1539   -0.1017 C   0  0  0  0  0
    5.4391   -0.6604   -2.1182 C   0  0  0  0  0
    5.8988   -1.6386   -1.5470 O   0  0  0  0  0
    5.6494   -0.3284   -3.4152 O   0  0  0  0  0
    6.4556   -1.2635   -4.1330 C   0  0  0  0  0
    1.0000    0.0000    0.0000 Br  0  0  0  0  0
    1.0508    0.1863   -1.6934 H   0  0  0  0  0
    0.0731    1.1205    0.8890 H   0  0  0  0  0
    1.1207   -1.5833    0.6193 H   0  0  0  0  0
    4.0350    2.4820    0.8179 H   0  0  0  0  0
    2.2880    2.7278    0.6713 H   0  0  0  0  0
    3.7764    3.4992   -1.3332 H   0  0  0  0  0
    2.3780    2.5278   -1.7578 H   0  0  0  0  0
    4.5890    1.8167   -2.9470 H   0  0  0  0  0
    3.7079   -1.1882   -0.1282 H   0  0  0  0  0
    4.8894   -0.1082    0.6237 H   0  0  0  0  0
    6.5513   -0.9078   -5.1626 H   0  0  0  0  0
    5.9776   -2.2481   -4.1498 H   0  0  0  0  0
    7.4556   -1.3246   -3.6926 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 12 26  1  0  0  0
M  CHG  2   2   1  13  -1
M  END

>  <Chemical Name>
CID 57486785

>  <PubChem CID>
57486785

>  <Formula>
C8H14BrNO2

>  <Molecular Weight>
236.109000

>  <IUPAC Name>
methyl 1-methyl-1,2,3,6-tetrahydropyridin-1-ium-5-carboxylate;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C[NH+]1CCC=C(C1)C(=O)OC.[Br-]

>  <Isomeric SMILES>
C[NH+]1CCC=C(C1)C(=O)OC.[Br-]

>  <InChI Std. ID>
InChI=1S/C8H13NO2.BrH/c1-9-5-3-4-7(6-9)8(10)11-2;/h4H,3,5-6H2,1-2H3;1H

>  <InChI Key>
AXOJRQLKMVSHHZ-UHFFFAOYSA-N

