Mrv0541 05041401452D          

 48 51  0  0  0  0            999 V2000
    6.0730    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0730   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3585   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    5.5687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7546    4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -5.5687    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7546   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    4.7437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -4.7438    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3123    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.2188    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  2  0  0  0  0
 22 16  1  0  0  0  0
 23  5  2  0  0  0  0
 24  6  2  0  0  0  0
 25  7  2  0  0  0  0
 25 23  1  0  0  0  0
 26  8  2  0  0  0  0
 26 24  1  0  0  0  0
 27 17  1  0  0  0  0
 28 18  1  0  0  0  0
 29 17  2  0  0  0  0
 29 23  1  0  0  0  0
 30 18  2  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 31 27  2  0  0  0  0
 32 26  1  0  0  0  0
 32 28  2  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 27  1  0  0  0  0
 37 35  2  0  0  0  0
 38 28  1  0  0  0  0
 38 36  2  0  0  0  0
 45 29  1  0  0  0  0
 45 39  1  0  0  0  0
 45 40  2  0  0  0  0
 45 41  2  0  0  0  0
 46 30  1  0  0  0  0
 46 42  1  0  0  0  0
 46 43  2  0  0  0  0
 46 44  2  0  0  0  0
M  CHG  4  39  -1  42  -1  47   1  48   1
M  END
> <DATABASE_ID>
CHEM012870

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[Na+].NC1=C(C=C(C2=CC=CC=C12)S([O-])(=O)=O)\N=N\C1=CC=C(C=C1)C1=CC=C(C=C1)\N=N\C1=C(N)C2=CC=CC=C2C(=C1)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;

> <INCHI_KEY>
IQFVPQOLBLOTPF-HKXUKFGYSA-L

> <FORMULA>
C32H22N6Na2O6S2

> <MOLECULAR_WEIGHT>
696.663

> <EXACT_MASS>
696.083763196

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
68.28729756318334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
3.5718572427207262

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.900694641937891

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.141970184571309

> <JCHEM_PKA_STRONGEST_BASIC>
0.44821031728210514

> <JCHEM_POLAR_SURFACE_AREA>
215.88

> <JCHEM_REFRACTIVITY>
181.13500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 4-amino-3-[(E)-2-(4-{4-[(E)-2-(1-amino-4-sulfonatonaphthalen-2-yl)diazen-1-yl]phenyl}phenyl)diazen-1-yl]naphthalene-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Disodium;4-amino-3-[[4-[4-[(1-amino-4-sulfonatonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonate

> <CAS>
573-58-0

> <SYNONYMS>
C.I. Direct Red 28

$$$$