
 MolPort-000-723-526

 51 50  0  0  0  0  0  0  0  0999 V2000
   12.2554    2.0338    6.2406 C   0  0  0  0  0
   11.5921    2.8125    5.1149 C   0  0  0  0  0
   10.0917    2.9785    5.3595 C   0  0  0  0  0
    9.3989    3.8659    4.3212 C   0  0  0  0  0
    9.4178    3.2818    2.9065 C   0  0  0  0  0
    8.6494    4.1755    1.9281 C   0  0  0  0  0
    8.7267    3.6306    0.4991 C   0  0  0  0  0
    7.9699    4.4831   -0.5261 C   0  0  0  0  0
    8.5494    5.8908   -0.6808 C   0  0  0  0  0
    7.8693    6.6684   -1.8117 C   0  0  0  0  0
    8.3930    8.1063   -1.8626 C   0  0  0  0  0
    7.7538    8.9628   -2.9537 C   0  0  0  0  0
    6.2767    9.0054   -2.8245 N   0  0  0  0  0
    5.7090    9.5650   -1.7316 C   0  0  0  0  0
    4.3282    9.6771   -1.6243 C   0  0  0  0  0
    3.5172    9.2767   -2.6762 C   0  0  0  0  0
    4.1143    8.6554   -3.7668 C   0  0  0  0  0
    5.5005    8.5593   -3.8335 C   0  0  0  0  0
    2.1256    9.2968   -2.5448 N   0  0  0  0  0
    6.8665   12.7979   -2.4626 Br  0  0  0  0  0
   13.3210    1.8950    6.0290 H   0  0  0  0  0
   11.8004    1.0443    6.3562 H   0  0  0  0  0
   12.1660    2.5673    7.1931 H   0  0  0  0  0
   11.7669    2.2806    4.1744 H   0  0  0  0  0
   12.0686    3.7953    5.0292 H   0  0  0  0  0
    9.9370    3.4272    6.3493 H   0  0  0  0  0
    9.6088    1.9936    5.3815 H   0  0  0  0  0
    9.8685    4.8574    4.3183 H   0  0  0  0  0
    8.3573    4.0119    4.6345 H   0  0  0  0  0
    8.9766    2.2778    2.9142 H   0  0  0  0  0
   10.4515    3.1815    2.5578 H   0  0  0  0  0
    9.0716    5.1849    1.9704 H   0  0  0  0  0
    7.6005    4.2473    2.2385 H   0  0  0  0  0
    8.3094    2.6163    0.4801 H   0  0  0  0  0
    9.7763    3.5454    0.1927 H   0  0  0  0  0
    6.9123    4.5471   -0.2417 H   0  0  0  0  0
    8.0071    3.9691   -1.4944 H   0  0  0  0  0
    9.6261    5.8287   -0.8771 H   0  0  0  0  0
    8.4207    6.4459    0.2548 H   0  0  0  0  0
    6.7861    6.6665   -1.6466 H   0  0  0  0  0
    8.0547    6.1710   -2.7704 H   0  0  0  0  0
    9.4774    8.0881   -2.0340 H   0  0  0  0  0
    8.2461    8.5811   -0.8842 H   0  0  0  0  0
    8.0049    8.5627   -3.9415 H   0  0  0  0  0
    8.1252    9.9867   -2.9089 H   0  0  0  0  0
    6.3685    9.9482   -0.9593 H   0  0  0  0  0
    3.9051   10.1335   -0.7327 H   0  0  0  0  0
    3.5109    8.2694   -4.5801 H   0  0  0  0  0
    5.9951    8.1239   -4.6962 H   0  0  0  0  0
    1.6247    9.3369   -3.4291 H   0  0  0  0  0
    1.7916   10.0252   -1.9144 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  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 46  1  0  0  0
 15 16  2  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
M  CHG  2  13   1  20  -1
M  END

>  <Chemical Name>
MolPort-000-723-526

>  <PubChem CID>
44657734

>  <Formula>
C17H31BrN2

>  <Molecular Weight>
343.353000

>  <IUPAC Name>
1-dodecylpyridin-1-ium-4-amine;bromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCCCCCCCCC[N+]1=CC=C(C=C1)N.[Br-]

>  <Isomeric SMILES>
CCCCCCCCCCCC[N+]1=CC=C(C=C1)N.[Br-]

>  <InChI Std. ID>
InChI=1S/C17H30N2.BrH/c1-2-3-4-5-6-7-8-9-10-11-14-19-15-12-17(18)13-16-19;/h12-13,15-16,18H,2-11,14H2,1H3;1H

>  <InChI Key>
ANXKJACJVUEQOC-UHFFFAOYSA-N

