TETRASODIUM 2,2'-[CARBONYLBIS[IMINO[2-[(AMINOCARBONYL)AMINO]-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 DTXSID70890298

Structure

InChI Key XUWJQQLWBONKLM-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C(N)NC1=CC(=CC=C1N=NC2=CC=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])NC(=O)NC4=CC=C(N=NC5=CC=C(N=NC6=CC=C(C=C6)S(=O)(=O)[O-])C=C5S(=O)(=O)[O-])C(=C4)NC(=O)N
InChI
InChI=1/C39H32N14O15S4.4Na/c40-37(54)44-33-17-23(5-13-29(33)50-52-31-15-7-25(19-35(31)71(63,64)65)48-46-21-1-9-27(10-2-21)69(57,58)59)42-39(56)43-24-6-14-30(34(18-24)45-38(41)55)51-53-32-16-8-26(20-36(32)72(66,67)68)49-47-22-3-11-28(12-4-22)70(60,61)62;;;;/h1-20H,(H3,40,44,54)(H3,41,45,55)(H2,42,43,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H32N14O15S4
Molecular Weight 1152.03
AlogP -6.12
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 16.0
Polar Surface Area 484.52
Heavy Atoms 76.0

Cross References

Resources Reference
CAS NUMBER 72829-40-4
NORMAN SUSDAT
CONTENTS