
 MolPort-000-745-232

 52 53  0  0  0  0  0  0  0  0999 V2000
    3.1214    0.0759    1.4951 C   0  0  0  0  0
    4.1475    0.2963    2.5957 C   0  0  0  0  0
    4.6963    1.7249    2.6461 C   0  0  0  0  0
    5.4772    2.1280    1.3920 C   0  0  0  0  0
    6.0435    3.5463    1.5235 C   0  0  0  0  0
    6.8320    3.9577    0.2766 C   0  0  0  0  0
    7.3569    5.3925    0.3977 C   0  0  0  0  0
    8.3315    5.7367   -0.7234 C   0  0  0  0  0
    8.8167    7.1472   -0.6307 N   0  0  0  0  0
    9.7359    7.4437    0.3136 C   0  0  0  0  0
   10.4122    6.4905    1.2711 C   0  0  0  0  0
   11.6270    7.3171    1.7030 C   0  0  0  0  0
   11.1728    8.7777    1.6633 C   0  0  0  0  0
   10.1772    8.7436    0.5424 C   0  0  0  0  0
    9.6350    9.8054   -0.1494 C   0  0  0  0  0
    8.8276    9.4917   -1.2607 C   0  0  0  0  0
    8.4405   10.4953   -2.1825 C   0  0  0  0  0
    7.6765   10.2043   -3.3083 C   0  0  0  0  0
    7.2559    8.9047   -3.5321 C   0  0  0  0  0
    7.5995    7.8919   -2.6291 C   0  0  0  0  0
    8.3930    8.1437   -1.4873 C   0  0  0  0  0
   10.0874   11.1132    0.1279 N   0  0  0  0  0
    7.0817    8.4182    2.8093 Br  0  0  0  0  0
    2.6672   -0.9150    1.5971 H   0  0  0  0  0
    3.5819    0.1269    0.5038 H   0  0  0  0  0
    2.3221    0.8217    1.5457 H   0  0  0  0  0
    4.9713   -0.4178    2.4747 H   0  0  0  0  0
    3.6758    0.0734    3.5606 H   0  0  0  0  0
    5.3534    1.8075    3.5202 H   0  0  0  0  0
    3.8681    2.4259    2.8069 H   0  0  0  0  0
    4.8248    2.0864    0.5129 H   0  0  0  0  0
    6.2953    1.4177    1.2258 H   0  0  0  0  0
    6.6976    3.5956    2.4026 H   0  0  0  0  0
    5.2224    4.2543    1.6923 H   0  0  0  0  0
    6.1946    3.8798   -0.6106 H   0  0  0  0  0
    7.6713    3.2672    0.1372 H   0  0  0  0  0
    7.8489    5.4984    1.3689 H   0  0  0  0  0
    6.5118    6.0927    0.3854 H   0  0  0  0  0
    7.8697    5.5464   -1.6899 H   0  0  0  0  0
    9.2135    5.0889   -0.7005 H   0  0  0  0  0
    9.7707    6.2817    2.1298 H   0  0  0  0  0
   10.7267    5.5582    0.7989 H   0  0  0  0  0
   12.0076    7.0216    2.6841 H   0  0  0  0  0
   12.4396    7.1701    0.9787 H   0  0  0  0  0
   10.6864    9.0687    2.6005 H   0  0  0  0  0
   12.0163    9.4426    1.4573 H   0  0  0  0  0
    8.7649   11.5264   -2.0515 H   0  0  0  0  0
    7.4141   10.9966   -4.0063 H   0  0  0  0  0
    6.6665    8.6742   -4.4156 H   0  0  0  0  0
    7.2326    6.9075   -2.8846 H   0  0  0  0  0
    9.3657   11.8076   -0.0595 H   0  0  0  0  0
   10.3603   11.2101    1.1066 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 22  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
M  CHG  2   9   1  23  -1
M  END

>  <Chemical Name>
MolPort-000-745-232

>  <PubChem CID>
44660264

>  <Formula>
C20H29BrN2

>  <Molecular Weight>
377.370000

>  <IUPAC Name>
4-octyl-2,3-dihydro-1H-cyclopenta[b]quinolin-4-ium-9-amine;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCCC[N+]1=C2CCCC2=C(C3=CC=CC=C31)N.[Br-]

>  <Isomeric SMILES>
CCCCCCCC[N+]1=C2CCCC2=C(C3=CC=CC=C31)N.[Br-]

>  <InChI Std. ID>
InChI=1S/C20H28N2.BrH/c1-2-3-4-5-6-9-15-22-18-13-8-7-11-16(18)20(21)17-12-10-14-19(17)22;/h7-8,11,13,21H,2-6,9-10,12,14-15H2,1H3;1H

>  <InChI Key>
BQHADDZKAXXVBP-UHFFFAOYSA-N

