DISODIUM 5,5'-[(1-METHYLETHYLIDENE)BIS(4,1-PHENYLENEOXYSULPHONYL-2,1-PHENYLENEAZO)]BIS[6-AMINONAPHTHALENE-1-SULPHONATE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID60890045

Structure

InChI Key YSXLJTGZMRNQSG-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC=CC2=C(N=NC=3C=CC=CC3S(=O)(=O)OC4=CC=C(C=C4)C(C5=CC=C(OS(=O)(=O)C=6C=CC=CC6N=NC=7C(N)=CC=C8C7C=CC=C8S(=O)(=O)[O-])C=C5)(C)C)C(N)=CC=C21
InChI
InChI=1/C47H38N6O12S4.2Na/c1-47(2,29-17-21-31(22-18-29)64-68(60,61)43-13-5-3-11-39(43)50-52-45-35-9-7-15-41(66(54,55)56)33(35)25-27-37(45)48)30-19-23-32(24-20-30)65-69(62,63)44-14-6-4-12-40(44)51-53-46-36-10-8-16-42(67(57,58)59)34(36)26-28-38(46)49;;/h3-28H,48-49H2,1-2H3,(H,54,55,56)(H,57,58,59);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C47H38N6O12S4
Molecular Weight 1050.11
AlogP 3.67
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 14.0
Polar Surface Area 302.62
Heavy Atoms 71.0

Cross References

Resources Reference
CAS NUMBER 70161-18-1
NORMAN SUSDAT
PubChem 166098
CONTENTS