TETRASODIUM 4,4'-BIS[[5-[[5-(AMINOSULPHONYL)-2-HYDROXYPHENYL]AZO]-1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO][1,1'-BIPHENYL]-3,3'-DICARBOXYLATE

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

Structure

InChI Key HZBZVANMAXZCDZ-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].NS(=O)(=O)c%10cc(N=Nc8c9cc(c(N=Nc1ccc(cc1C([O-])=O)c6ccc(N=Nc5c(cc4c(ccc(Nc2ccccc2)c4N=Nc3cc(ccc3O)S(N)(=O)=O)c5O)S([O-])(=O)=O)c(c6)C([O-])=O)c(O)c9ccc8Nc7ccccc7)S([O-])(=O)=O)c(O)cc%10
InChI
InChI=1/C58H42N12O18S4.4Na/c59-89(79,80)33-13-21-47(71)45(25-33)65-67-51-37-27-49(91(83,84)85)53(55(73)35(37)15-19-43(51)61-31-7-3-1-4-8-31)69-63-41-17-11-29(23-39(41)57(75)76)30-12-18-42(40(24-30)58(77)78)64-70-54-50(92(86,87)88)28-38-36(56(54)74)16-20-44(62-32-9-5-2-6-10-32)52(38)68-66-46-26-34(90(60,81)82)14-22-48(46)72;;;;/h1-28,61-62,71-74H,(H,75,76)(H,77,78)(H2,59,79,80)(H2,60,81,82)(H,83,84,85)(H,86,87,88);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C58H38N12Na4O18S4
Molecular Weight 1410.09
AlogP -1.7
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 19.0
Polar Surface Area 518.84
Heavy Atoms 96.0

Cross References

Resources Reference
CAS NUMBER 72139-19-6
NORMAN SUSDAT
CONTENTS