C.I. Food Blue 2
C37H36N2O9S3.2Na
3844-45-9 Copyright (C) 2025 ACS
 52 55  0  0  0  0  0  0  0  0999 V2000
   13.3372    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    4.6201    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   11.4397    5.9537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8996    3.2864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    5.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720    9.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6720   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    9.2402    0.0000 N   0  3  0  0  0  4  0  0  0  0  0  0
    6.6687    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3405    8.4702    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
   24.5705    7.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1105    9.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6743    7.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    8.4702    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.5638    9.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    7.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7001    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3372    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0046    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0046    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3383    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    6.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3395    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6731    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3395   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0068    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6731   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0068   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012   11.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675   10.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    0.0000    0.0000 Na  0  0  0  0  0 15  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 28  1  0  0  0  0
  1 34  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  2  0  0  0  0
 11 46  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 49  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  2  0  0  0  0
 49 51  2  0  0  0  0
 50 51  1  0  0  0  0
M  CHG  2  10   1  21  -1
M  END
> <cas.rn>
3844-45-9

> <ca.index.name>
Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]amino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohexadien-1-ylidene]-3-sulfo-, inner salt, sodium salt (1:2)

> <molecular.formula>
C37H36N2O9S3.2Na

> <smiles.canonical>
[Na].O=S(=O)([O-])C=1C=CC=C(C1)C[N+](=C2C=CC(C=C2)=C(C3=CC=C(C=C3)N(CC4=CC=CC(=C4)S(=O)(=O)O)CC)C=5C=CC=CC5S(=O)(=O)O)CC

> <molecular.weight>
794.87

> <melting.point.experimental>
283 °C

> <pka.experimental>
6.58 (pKa2)    Solvent: Water

$$$$
