PENTASODIUM 4-HYDROXY-5-[[4-[[[[5-HYDROXY-7-SULPHONATO-6-[[2-SULPHONATO-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]-2-NAPHTHYL]AMINO]CARBONYL]AMINO]-5-METHOXY-O-TOLYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40904876

Structure

InChI Key BRZMATKZKCMEPJ-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC3=CC=C(N=NC4=CC=C(C=C4)S(=O)(=O)[O-])C=C3S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])NC5=CC(=C(N=NC=6C=C(C=C7C=C(C=C(O)C67)S(=O)(=O)[O-])S(=O)(=O)[O-])C=C5OC)C
InChI
InChI=1/C41H32N8O19S5.5Na/c1-20-11-32(35(68-2)19-31(20)47-48-33-17-27(70(56,57)58)13-22-14-28(71(59,60)61)18-34(50)38(22)33)43-41(52)42-24-5-9-29-21(12-24)15-37(73(65,66)67)39(40(29)51)49-46-30-10-6-25(16-36(30)72(62,63)64)45-44-23-3-7-26(8-4-23)69(53,54)55;;;;;/h3-19,50-51H,1-2H3,(H2,42,43,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H32N8O19S5
Molecular Weight 1209.95
AlogP -9.27
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 454.47
Heavy Atoms 78.0

Cross References

Resources Reference
CAS NUMBER 72987-21-4
NORMAN SUSDAT
CONTENTS