TETRASODIUM 2,2'-[1,4-PHENYLENEBIS[CARBONYLIMINO[2-ACETAMIDO-4,1-PHENYLENE]AZO]]BIS[5-[(4-SULPHONATOPHENYL)AZO]BENZENESULPHONATE]

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID90890058

Structure

InChI Key WSEZSNOMENOMIG-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(NC1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])C(=C1)NC(=O)C)C4=CC=C(C=C4)C(=O)NC5=CC=C(N=NC6=CC=C(N=NC7=CC=C(C=C7)S(=O)(=O)[O-])C=C6S(=O)(=O)[O-])C(=C5)NC(=O)C
InChI
InChI=1/C48H38N12O16S4.4Na/c1-27(61)49-43-23-33(11-19-39(43)57-59-41-21-13-35(25-45(41)79(71,72)73)55-53-31-7-15-37(16-8-31)77(65,66)67)51-47(63)29-3-5-30(6-4-29)48(64)52-34-12-20-40(44(24-34)50-28(2)62)58-60-42-22-14-36(26-46(42)80(74,75)76)56-54-32-9-17-38(18-10-32)78(68,69)70;;;;/h3-26H,1-2H3,(H,49,61)(H,50,62)(H,51,63)(H,52,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C48H38N12O16S4
Molecular Weight 1254.07
AlogP -3.01
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 18.0
Polar Surface Area 451.06
Heavy Atoms 84.0

Cross References

Resources Reference
CAS NUMBER 70210-30-9
NORMAN SUSDAT
CONTENTS