
 CID 11748743

 38 38  0  0  0  0  0  0  0  0999 V2000
    5.4951   -0.2345   -3.9004 C   0  0  0  0  0
    5.5355   -0.0182   -2.3961 C   0  0  0  0  0
    5.5028    1.4694   -2.0441 C   0  0  0  0  0
    5.5171    1.6804   -0.5295 C   0  0  0  0  0
    5.4978    3.1182   -0.1572 C   0  0  0  0  0
    4.5723    4.0301    0.1673 C   0  0  0  0  0
    5.0999    5.2777    0.5274 O   0  0  0  0  0
    6.4903    5.0644    0.5122 N   0  0  0  0  0
    6.7722    3.8419   -0.0161 C   0  0  0  0  0
    7.8696    3.4140   -0.3265 O   0  0  0  0  0
    3.0581    4.0129    0.2209 C   0  0  0  0  0
    2.5477    3.6831    1.6322 C   0  0  0  0  0
    2.4186    2.1917    1.8631 C   0  0  0  0  0
    1.5236    1.6414    0.8252 N   0  0  0  0  0
    0.5472    1.9204    0.9717 H   0  0  0  0  0
    1.4455    0.5978    1.0168 H   0  0  0  0  0
    1.9506    1.7987   -0.5755 C   0  0  0  0  0
    2.2865    3.2516   -0.8732 C   0  0  0  0  0
    1.0052   -1.2896    1.5159 Br  0  0  0  0  0
    5.5321   -1.3038   -4.1309 H   0  0  0  0  0
    6.3470    0.2485   -4.3897 H   0  0  0  0  0
    4.5748    0.1739   -4.3301 H   0  0  0  0  0
    6.4456   -0.4758   -1.9910 H   0  0  0  0  0
    4.6820   -0.5300   -1.9365 H   0  0  0  0  0
    4.6075    1.9268   -2.4802 H   0  0  0  0  0
    6.3676    1.9695   -2.4982 H   0  0  0  0  0
    6.4152    1.2092   -0.1086 H   0  0  0  0  0
    4.6891    1.1542   -0.0533 H   0  0  0  0  0
    7.1274    5.8472    0.4674 H   0  0  0  0  0
    2.7809    5.0657    0.0477 H   0  0  0  0  0
    1.5609    4.1474    1.7651 H   0  0  0  0  0
    3.1967    4.1220    2.3997 H   0  0  0  0  0
    1.9610    1.9801    2.8340 H   0  0  0  0  0
    3.3779    1.6707    1.7991 H   0  0  0  0  0
    2.7906    1.1284   -0.7455 H   0  0  0  0  0
    1.1237    1.4545   -1.2058 H   0  0  0  0  0
    2.8007    3.3292   -1.8378 H   0  0  0  0  0
    1.3291    3.7745   -1.0134 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
M  CHG  2  14   1  19  -1
M  END

>  <Chemical Name>
CID 11748743

>  <PubChem CID>
11748743

>  <Formula>
C12H21BrN2O2

>  <Molecular Weight>
305.216000

>  <IUPAC Name>
4-butyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC1=C(ONC1=O)C2CC[NH2+]CC2.[Br-]

>  <Isomeric SMILES>
CCCCC1=C(ONC1=O)C2CC[NH2+]CC2.[Br-]

>  <InChI Std. ID>
InChI=1S/C12H20N2O2.BrH/c1-2-3-4-10-11(16-14-12(10)15)9-5-7-13-8-6-9;/h9,13H,2-8H2,1H3,(H,14,15);1H

>  <InChI Key>
GTLOXKAZYIURKS-UHFFFAOYSA-N

