Mrv1572004191603242D          

 39 41  0  0  0  0            999 V2000
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0329   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8743    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 Na  0  3  0  0  0  0  0  0  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
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20 11  1  0  0  0  0
 20 17  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 24 21  1  0  0  0  0
 25 16  1  0  0  0  0
 25 22  2  0  0  0  0
 26 17  1  0  0  0  0
 26 23  2  0  0  0  0
 27 21  2  0  0  0  0
 27 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29  8  1  0  0  0  0
 29 19  1  0  0  0  0
 36 24  2  0  0  0  0
 36 25  1  0  0  0  0
 37 20  1  0  0  0  0
 37 30  2  0  0  0  0
 37 31  1  0  0  0  0
 37 32  2  0  0  0  0
 38 26  1  0  0  0  0
 38 33  1  0  0  0  0
 38 34  2  0  0  0  0
 38 35  2  0  0  0  0
M  CHG  4  31  -1  33  -1  36   1  39   1
M  END
> <DATABASE_ID>
CHEM011958

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].CCN(CC)C1=CC2=[O+]C3=C(C=CC(=C3)N(CC)CC)C(=C2C=C1)C1=C(C=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N2O7S2.Na/c1-5-28(6-2)18-9-12-21-24(15-18)36-25-16-19(29(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(30,31)32)17-26(23)38(33,34)35;/h9-17H,5-8H2,1-4H3,(H-,30,31,32,33,34,35);/q;+1/p-1

> <INCHI_KEY>
SXQCTESRRZBPHJ-UHFFFAOYSA-M

> <FORMULA>
C27H29N2NaO7S2

> <MOLECULAR_WEIGHT>
580.65

> <EXACT_MASS>
580.13138791

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
58.89307747756254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 3,6-bis(diethylamino)-9-(2,4-disulfonatophenyl)-10λ⁴-xanthen-10-ylium

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
3.5470523057861723

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
-1.9223529745385068

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.636761802853659

> <JCHEM_PKA_STRONGEST_BASIC>
2.0538198492244097

> <JCHEM_POLAR_SURFACE_AREA>
134.01999999999998

> <JCHEM_REFRACTIVITY>
148.60340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 3,6-bis(diethylamino)-9-(2,4-disulfonatophenyl)-10λ⁴-xanthen-10-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Xanthylium, 3,6-bis(diethylamino)-9-(2,4-disulfophenyl)-, inner salt, sodium salt (1:1)

> <CAS>
3520-42-1

> <SYNONYMS>
C.I. Acid Red 52

$$$$