Mrv1572004221605262D          

 26 28  0  0  0  0            999 V2000
   -2.4826    1.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8085    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -2.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6425   -1.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    1.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    1.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855   -0.3338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5949    0.5139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -1.0013    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5949    1.8488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 15  9  1  4  0  0  0
 16 10  2  0  0  0  0
 17 11  2  0  0  0  0
 18 12  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
 19 17  1  0  0  0  0
 14 20  1  4  0  0  0
 21 15  2  0  0  0  0
 22  3  1  0  0  0  0
 22 16  1  0  0  0  0
 22 20  2  0  0  0  0
 23  4  1  0  0  0  0
 23 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
 25 19  1  0  0  0  0
 25 21  1  0  0  0  0
M  CHG  2  22   1  26  -1
M  END
> <DATABASE_ID>
CHEM019108

> <DATABASE_NAME>
chemdb

> <SMILES>
[I-].CCN1C(SC2=CC=CC=C12)=CC=CC1=[N+](CC)C2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
VZBILKJHDPEENF-UHFFFAOYSA-M

> <FORMULA>
C21H21IN2S2

> <MOLECULAR_WEIGHT>
492.44

> <EXACT_MASS>
492.01909

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49400150603286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-[3-(3-ethyl-2,3-dihydro-1,3-benzothiazol-2-ylidene)prop-1-en-1-yl]-1,3-benzothiazol-3-ium iodide

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.9900779465282552

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-2.012008527115203

> <JCHEM_POLAR_SURFACE_AREA>
7.12

> <JCHEM_REFRACTIVITY>
132.11800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C3-thiacarbocyanine cation iodide

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,3'-Diethylthiacarbocyanine iodide

> <CAS>
905-97-5

$$$$