
 Pseudoisocyanine

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.2185    1.4524   -1.9779 C   0  0  0  0  0
    2.5063    1.7019   -1.1967 C   0  0  0  0  0
    2.2539    2.0350    0.2300 N   0  0  0  0  0
    2.0504    1.0082    1.1670 C   0  0  0  0  0
    3.0899    0.2697    1.6025 C   0  0  0  0  0
    3.0563   -0.6511    2.7431 C   0  0  0  0  0
    3.1618   -0.2008    4.0343 N   0  0  0  0  0
    3.1087   -1.0869    5.0857 C   0  0  0  0  0
    3.1942   -0.7008    6.4389 C   0  0  0  0  0
    3.1373   -1.6376    7.4766 C   0  0  0  0  0
    3.0020   -2.9891    7.1875 C   0  0  0  0  0
    2.9203   -3.4061    5.8629 C   0  0  0  0  0
    2.9687   -2.4783    4.8140 C   0  0  0  0  0
    2.8822   -2.9242    3.5008 C   0  0  0  0  0
    2.9224   -2.0101    2.4663 C   0  0  0  0  0
    3.3586    1.2621    4.2904 C   0  0  0  0  0
    4.8404    1.5601    4.4289 C   0  0  0  0  0
    0.7099    0.8942    1.7380 C   0  0  0  0  0
   -0.1460    1.9264    1.7138 C   0  0  0  0  0
    0.2946    3.2048    1.1416 C   0  0  0  0  0
   -0.4587    4.3685    1.3155 C   0  0  0  0  0
   -0.0084    5.5752    0.7785 C   0  0  0  0  0
    1.1855    5.6224    0.0603 C   0  0  0  0  0
    1.9297    4.4580   -0.1393 C   0  0  0  0  0
    1.4914    3.2359    0.3869 C   0  0  0  0  0
    1.4514    1.1000   -2.9889 H   0  0  0  0  0
    0.6243    2.3662   -2.0807 H   0  0  0  0  0
    0.5913    0.6982   -1.4925 H   0  0  0  0  0
    3.0941    2.4880   -1.6829 H   0  0  0  0  0
    3.1242    0.7969   -1.2506 H   0  0  0  0  0
    4.0782    0.4284    1.1723 H   0  0  0  0  0
    3.3120    0.3338    6.7482 H   0  0  0  0  0
    3.2012   -1.3125    8.5148 H   0  0  0  0  0
    2.9612   -3.7188    7.9949 H   0  0  0  0  0
    2.8171   -4.4738    5.6626 H   0  0  0  0  0
    2.7794   -3.9849    3.2710 H   0  0  0  0  0
    2.8474   -2.3613    1.4387 H   0  0  0  0  0
    2.7917    1.5463    5.1803 H   0  0  0  0  0
    2.9261    1.8592    3.4877 H   0  0  0  0  0
    5.2948    0.9879    5.2430 H   0  0  0  0  0
    4.9950    2.6239    4.6351 H   0  0  0  0  0
    5.3793    1.3100    3.5092 H   0  0  0  0  0
    0.3888   -0.0475    2.1688 H   0  0  0  0  0
   -1.1508    1.8486    2.1113 H   0  0  0  0  0
   -1.3921    4.3506    1.8732 H   0  0  0  0  0
   -0.5884    6.4842    0.9245 H   0  0  0  0  0
    1.5396    6.5674   -0.3415 H   0  0  0  0  0
    2.8698    4.5237   -0.6825 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4 18  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6 15  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 16  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
M  CHG  1   7   1
M  END

>  <Chemical Name>
Pseudoisocyanine

>  <PubChem CID>
5484463

>  <Formula>
C23H23N2+

>  <Molecular Weight>
327.451000

>  <IUPAC Name>
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]quinoline

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCN1C(=CC2=[N+](C3=CC=CC=C3C=C2)CC)C=CC4=CC=CC=C41

>  <Isomeric SMILES>
CCN1/C(=C/C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41

>  <InChI Std. ID>
InChI=1S/C23H23N2/c1-3-24-20(15-13-18-9-5-7-11-22(18)24)17-21-16-14-19-10-6-8-12-23(19)25(21)4-2/h5-17H,3-4H2,1-2H3/q+1

>  <InChI Key>
AGJZCWVTGOVGBS-UHFFFAOYSA-N

