4-AMINO-6-[[4-[[[4-[(2,4-DIHYDROXYPHENYL)AZO]PHENYL]AMINO]SULPHONYL]PHENYL]AZO]-5-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, POTASSIUM SALT

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

Structure

InChI Key SJWJMOQXXKLIHK-QKUMLGGISA-N
Smiles [K+].[K+].Nc1c(N=Nc2ccc(cc2)[N+]([O-])=O)c(cc3C=C(C(=N/Nc4ccc(cc4)[S](=O)(=O)Nc5ccc(NN=C/6C=CC(=O)C=C6O)cc5)C(=O)c13)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C34H25N9O13S3/c35-31-30-18(15-28(58(51,52)53)32(31)40-37-20-5-9-23(10-6-20)43(47)48)16-29(59(54,55)56)33(34(30)46)41-38-21-7-12-25(13-8-21)57(49,50)42-22-3-1-19(2-4-22)36-39-26-14-11-24(44)17-27(26)45/h1-16,26,33,42H,17,35H2,(H,51,52,53)(H,54,55,56)/b39-36+,40-37?,41-38+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H25N9O13S3
Molecular Weight 863.07
AlogP 5.77
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 349.44
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 84878-17-1
NORMAN SUSDAT
CONTENTS