TRISODIUM 2-[[6-[[4-[[6-(BENZOYLAMINO)-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3-METHYLBENZOYL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]BENZOATE

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

Structure

InChI Key YVGNBFMIOIHKHZ-MLGMXDONSA-N
Smiles [Na+].[Na+].[Na+].Cc1cc(ccc1NN=C/2C(=O)c3ccc(NC(=O)c4ccccc4)cc3C=C2[S]([O-])(=O)=O)C(=O)Nc5ccc6C(=O)C(=N/Nc7ccccc7C([O-])=O)/C(=Cc6c5)[S]([O-])(=O)=O
InChI
InChI=1S/C42H30N6O12S2/c1-22-17-24(41(52)44-28-13-15-30-26(19-28)21-35(62(58,59)60)37(39(30)50)48-46-33-10-6-5-9-31(33)42(53)54)11-16-32(22)45-47-36-34(61(55,56)57)20-25-18-27(12-14-29(25)38(36)49)43-40(51)23-7-3-2-4-8-23/h2-21,36-37H,1H3,(H,43,51)(H,44,52)(H,53,54)(H,55,56,57)(H,58,59,60)/b47-45+,48-46+

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H30N6O12S2
Molecular Weight 874.14
AlogP 7.74
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 291.31
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 72152-50-2
NORMAN SUSDAT
CONTENTS