1-NAPHTHALENESULFONIC ACID, 4-AMINO-3-[2-[4-[2-(1-HYDROXY-4-SULFO-2-NAPHTHALENYL)DIAZENYL]-3,3-DIMETHOXY[1,1-BIPHENYL]-4-YL]DIAZENYL]-, SODIUM SALT (1:2)

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

Structure

InChI Key RIGDJTHIYLIMEC-QYTGOPKHSA-N
Smiles [Na+].[Na+].COc1cc(ccc1NN=C2C=C(c3ccccc3C2=O)[S]([O-])(=O)=O)c4ccc(N=Nc5cc(c6ccccc6c5N)[S]([O-])(=O)=O)c(OC)c4
InChI
InChI=1S/C34H27N5O9S2/c1-47-29-15-19(11-13-25(29)36-38-27-17-31(49(41,42)43)21-7-3-5-9-23(21)33(27)35)20-12-14-26(30(16-20)48-2)37-39-28-18-32(50(44,45)46)22-8-4-6-10-24(22)34(28)40/h3-18,28H,35H2,1-2H3,(H,41,42,43)(H,44,45,46)/b38-36?,39-37+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H27N5O9S2
Molecular Weight 713.13
AlogP 7.35
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 219.73
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 6428-94-0
NORMAN SUSDAT
CONTENTS