SODIUM 5-((1,8-DIHYDROXY-3,6-DISULPHONAPHTHALEN-2-YL)AZO)-4-HYDROXY-3((8-HYDROXY-3,6-DISULPHONAPHTHALEN-1-YL)AZO)NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key GVEZZWHCLOZBRJ-FMWAKIAMSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1cc(cc2C=C(C(=N/Nc3cc(cc4C=C(C(=N/Nc5cc(cc6cc(cc(O)c56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)C(=O)c34)[S]([O-])(=O)=O)[S]([O-])(=O)=O)C(=O)c12)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C30H20N4O22S6/c35-20-9-16(59(45,46)47)2-11-1-14(57(39,40)41)7-18(24(11)20)31-33-27-22(61(51,52)53)5-12-3-15(58(42,43)44)8-19(25(12)29(27)37)32-34-28-23(62(54,55)56)6-13-4-17(60(48,49)50)10-21(36)26(13)30(28)38/h1-10,27-28,35-36H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b33-31+,34-32+

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H20N4O22S6
Molecular Weight 979.89
AlogP 2.39
Hydrogen Bond Acceptor 20.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 450.26
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 3810-39-7
NORMAN SUSDAT
CONTENTS