
 MLS001013428

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.8549   -0.0832    0.6263 C   0  0  0  0  0
    2.2852   -0.4773    0.3925 C   0  0  0  0  0
    3.2990    0.4809    0.3411 C   0  0  0  0  0
    4.6387    0.1060    0.1076 C   0  0  0  0  0
    4.9776   -1.2370   -0.0768 C   0  0  0  0  0
    3.9466   -2.2011   -0.0420 C   0  0  0  0  0
    2.6159   -1.8165    0.1813 C   0  0  0  0  0
    4.2855   -3.5468   -0.2290 C   0  0  0  0  0
    5.6106   -3.9073   -0.4252 C   0  0  0  0  0
    6.5555   -2.9029   -0.4352 C   0  0  0  0  0
    6.2653   -1.5847   -0.2825 N   0  0  0  0  0
    5.7154    1.1617    0.0576 C   0  0  0  0  0
    5.8689    1.7308   -1.3090 N   0  0  0  0  0
    6.7860    1.2445   -2.1908 C   0  0  0  0  0
    6.9769    1.9194   -3.4098 C   0  0  0  0  0
    6.1947    3.0142   -3.7550 C   0  0  0  0  0
    5.2411    3.4504   -2.8573 C   0  0  0  0  0
    5.1011    2.8028   -1.6379 C   0  0  0  0  0
    4.1538    4.9347   -3.2675 Br  0  0  0  0  0
    7.6414    0.1800   -1.8994 N   0  0  0  0  0
    0.7898    0.8865    1.1307 H   0  0  0  0  0
    0.3528   -0.8165    1.2663 H   0  0  0  0  0
    0.3238   -0.0185   -0.3282 H   0  0  0  0  0
    3.0359    1.5245    0.5076 H   0  0  0  0  0
    1.8295   -2.5712    0.2054 H   0  0  0  0  0
    3.5220   -4.3222   -0.2110 H   0  0  0  0  0
    5.8958   -4.9456   -0.5590 H   0  0  0  0  0
    7.6086   -3.1384   -0.5732 H   0  0  0  0  0
    6.6872    0.8122    0.4203 H   0  0  0  0  0
    5.4569    1.9919    0.7290 H   0  0  0  0  0
    7.7442    1.5782   -4.1036 H   0  0  0  0  0
    6.3455    3.5121   -4.7109 H   0  0  0  0  0
    4.3806    3.1435   -0.9000 H   0  0  0  0  0
    7.8360   -0.4113   -2.7053 H   0  0  0  0  0
    7.3675   -0.4220   -1.1174 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 33  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
M  CHG  1  13   1
M  END

>  <Chemical Name>
MLS001013428

>  <PubChem CID>
2310853

>  <Formula>
C16H15BrN3+

>  <Molecular Weight>
329.221000

>  <IUPAC Name>
5-bromo-1-[(6-methylquinolin-8-yl)methyl]pyridin-1-ium-2-amine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=C2C(=C1)C=CC=N2)C[N+]3=C(C=CC(=C3)Br)N

>  <Isomeric SMILES>
CC1=CC(=C2C(=C1)C=CC=N2)C[N+]3=C(C=CC(=C3)Br)N

>  <InChI Std. ID>
InChI=1S/C16H14BrN3/c1-11-7-12-3-2-6-19-16(12)13(8-11)9-20-10-14(17)4-5-15(20)18/h2-8,10,18H,9H2,1H3/p+1

>  <InChI Key>
FIDZWKWAWKZZKG-UHFFFAOYSA-O

