Mrv1572004221605252D          

 28 30  0  0  0  0            999 V2000
    2.4345    1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    3.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -2.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5668   -1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -0.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -0.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200    2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8523   -1.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234   -2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4234    1.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -2.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -2.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911   -1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    1.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -1.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    1.1611    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4234   -1.3139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738    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  9  2  0  0  0  0
 13  9  1  4  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19 17  2  0  0  0  0
 20 10  2  0  0  0  0
 20 16  1  0  0  0  0
 21 11  2  0  0  0  0
 21 17  1  0  0  0  0
 12 22  1  4  0  0  0
 22 18  1  0  0  0  0
 23 13  2  0  0  0  0
 23 19  1  0  0  0  0
 24 14  2  0  0  0  0
 24 20  1  0  0  0  0
 25 15  2  0  0  0  0
 25 21  1  0  0  0  0
 26  3  1  0  0  0  0
 26 22  2  0  0  0  0
 26 24  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
M  CHG  2  26   1  28  -1
M  END
> <DATABASE_ID>
CHEM019097

> <DATABASE_NAME>
chemdb

> <SMILES>
[I-].CCN1C(=CC=CC2=[N+](CC)C3=CC=CC=C3C=C2)C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H25N2.HI/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
QWYZFXLSWMXLDM-UHFFFAOYSA-M

> <FORMULA>
C25H25IN2

> <MOLECULAR_WEIGHT>
480.393

> <EXACT_MASS>
480.10624

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.768933750048035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.1322580208615873

> <ALOGPS_LOGS>
-7.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
1.893483189697806

> <JCHEM_POLAR_SURFACE_AREA>
7.12

> <JCHEM_REFRACTIVITY>
119.8354

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pinacyanol(1+) iodide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carbocyanine

> <CAS>
605-91-4

$$$$