TETRASODIUM 4,4'-BIS[[4-ANILINO-6-(P-SULPHONATOANILINO)-1,3,5-TRIAZIN-2-YL]AMINO]STILBENE-2,2'-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20889718

Structure

InChI Key TZFWNQCIWOFPJO-MOSUJMLHSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=CC4=CC=C(C=C4S(=O)(=O)[O-])NC=5N=C(N=C(N5)NC6=CC=C(C=C6)S(=O)(=O)[O-])NC=7C=CC=CC7)C(=C3)S(=O)(=O)[O-])NC=8C=CC=CC8
InChI
InChI=1/C44H36N12O12S4.4Na/c57-69(58,59)35-21-17-31(18-22-35)47-41-51-39(45-29-7-3-1-4-8-29)53-43(55-41)49-33-15-13-27(37(25-33)71(63,64)65)11-12-28-14-16-34(26-38(28)72(66,67)68)50-44-54-40(46-30-9-5-2-6-10-30)52-42(56-44)48-32-19-23-36(24-20-32)70(60,61)62;;;;/h1-26H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H3,45,47,49,51,53,55)(H3,46,48,50,52,54,56);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H36N12O12S4
Molecular Weight 1140.07
AlogP -7.99
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 14.0
Polar Surface Area 391.24
Heavy Atoms 76.0

Cross References

Resources Reference
CAS NUMBER 34233-64-2
NORMAN SUSDAT
PubChem 118620
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