
 CID 10903225

 40 40  0  0  0  0  0  0  0  0999 V2000
    3.3866   -1.2044   -0.9358 C   0  0  0  0  0
    4.0680   -0.6609    0.3090 C   0  0  0  0  0
    4.0176    0.8625    0.3519 C   0  0  0  0  0
    4.8391    1.4961    1.8068 S   0  0  0  0  0
    4.1141    1.0432    2.9783 O   0  0  0  0  0
    6.2585    1.2179    1.6547 O   0  0  0  0  0
    4.5986    3.2644    1.7023 C   0  0  0  0  0
    3.2598    3.7024    1.7361 C   0  0  0  0  0
    2.9637    5.0561    1.6485 C   0  0  0  0  0
    4.0021    5.9702    1.5749 C   0  0  0  0  0
    5.3313    5.5308    1.5805 C   0  0  0  0  0
    5.6754    4.1717    1.6081 C   0  0  0  0  0
    6.9941    3.7632    1.5631 N   0  0  0  0  0
    8.1612    4.5544    1.1818 C   0  0  0  0  0
    8.5893    4.2223   -0.2442 C   0  0  0  0  0
    9.7556    3.7185   -0.5185 N   0  0  0  0  0
    9.8267    3.5927   -1.9923 C   0  0  0  0  0
    8.6992    4.4468   -2.5292 C   0  0  0  0  0
    7.7784    4.4043   -1.3916 N   0  0  0  0  0
    7.1455    5.2820   -1.2836 H   0  0  0  0  0
    7.1455    5.2820   -1.2836 H   0  0  0  0  0
    6.4939    6.9316   -1.5509 Cl  0  0  0  0  0
    3.4369   -2.2977   -0.9489 H   0  0  0  0  0
    3.8719   -0.8308   -1.8430 H   0  0  0  0  0
    2.3317   -0.9131   -0.9647 H   0  0  0  0  0
    5.1081   -1.0052    0.3325 H   0  0  0  0  0
    3.5780   -1.0766    1.1975 H   0  0  0  0  0
    2.9775    1.1999    0.3732 H   0  0  0  0  0
    4.5185    1.2950   -0.5200 H   0  0  0  0  0
    2.4410    2.9939    1.8401 H   0  0  0  0  0
    1.9333    5.4006    1.6514 H   0  0  0  0  0
    3.7933    7.0363    1.5107 H   0  0  0  0  0
    6.0886    6.3093    1.5602 H   0  0  0  0  0
    7.1579    2.7494    1.6314 H   0  0  0  0  0
    8.9858    4.2867    1.8530 H   0  0  0  0  0
    8.0216    5.6329    1.2720 H   0  0  0  0  0
   10.7951    3.9429   -2.3626 H   0  0  0  0  0
    9.7055    2.5411   -2.2731 H   0  0  0  0  0
    8.2057    4.0444   -3.4161 H   0  0  0  0  0
    9.0190    5.4815   -2.6861 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
M  CHG  2  19   1  22  -1
M  END

>  <Chemical Name>
CID 10903225

>  <PubChem CID>
10903225

>  <Formula>
C13H20ClN3O2S

>  <Molecular Weight>
317.832000

>  <IUPAC Name>
N-(4,5-dihydro-1H-imidazol-1-ium-2-ylmethyl)-2-propylsulfonylaniline;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCS(=O)(=O)C1=CC=CC=C1NCC2=NCC[NH2+]2.[Cl-]

>  <Isomeric SMILES>
CCCS(=O)(=O)C1=CC=CC=C1NCC2=NCC[NH2+]2.[Cl-]

>  <InChI Std. ID>
InChI=1S/C13H19N3O2S.ClH/c1-2-9-19(17,18)12-6-4-3-5-11(12)16-10-13-14-7-8-15-13;/h3-6,16H,2,7-10H2,1H3,(H,14,15);1H

>  <InChI Key>
BPLCUMGTKWCTIH-UHFFFAOYSA-N

