TRISODIUM 5-[[4-[[[4-[[4-[(4,8-DISULPHONATO-2-NAPHTHYL)AZO]-3-METHYLPHENYL]AZO]-2-METHOXY-5-METHYLPHENYL]AMINO]CARBONYL]PHENYLAZO]SALICYLATE

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

Structure

InChI Key UMUSRKHIHCYNHH-NVYDTNCMSA-N
Smiles [Na+].[Na+].[Na+].COc1cc(N=Nc2ccc(N=Nc3cc4c(cccc4[S]([O-])(=O)=O)c(c3)[S]([O-])(=O)=O)c(C)c2)c(C)cc1NC(=O)c5ccc(NN=C6C=CC(=O)C(=C6)C([O-])=O)cc5
InChI
InChI=1S/C39H31N7O11S2/c1-21-15-25(11-13-31(21)45-44-27-18-29-28(37(19-27)59(54,55)56)5-4-6-36(29)58(51,52)53)43-46-32-20-35(57-3)33(16-22(32)2)40-38(48)23-7-9-24(10-8-23)41-42-26-12-14-34(47)30(17-26)39(49)50/h4-20,26H,1-3H3,(H,40,48)(H,49,50)(H,51,52,53)(H,54,55,56)/b42-41+,45-44?,46-43?

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H31N7O11S2
Molecular Weight 837.15
AlogP 8.64
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 275.6
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 70224-85-0
NORMAN SUSDAT
CONTENTS