DISODIUM 4,5-DIHYDROXY-3,6-BIS(4-NITROPHENYLAZO)NAPHTHALENE-2,2',2',7-TETRASULPHONATE

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

Structure

InChI Key MJRUTPGDKTVYSW-OGGGYYITSA-N
Smiles O[S](=O)(=O)c1cc(ccc1NN=C2C(=O)C3=C(C=C2[S](O)(=O)=O)C=C(C(=N/Nc4ccc(cc4[S](O)(=O)=O)[N+]([O-])=O)C3=O)[S](O)(=O)=O)[N+]([O-])=O;[Na+].[Na+].[Na+].[Na+].[O-][N+](=O)c1ccc(NN=C2C(=O)C3=C(C=C2[S]([O-])(=O)=O)C=C(/C(=N/Nc4ccc(cc4[S]([O-])(=O)=O)[N+]([O-])=O)C3=O)[S]([O-])(=O)=O)c(c1)[S]([O-])(=O)=O
InChI
InChI=1S/C22H14N6O18S4/c29-21-18-9(5-16(49(41,42)43)19(21)25-23-12-3-1-10(27(31)32)7-14(12)47(35,36)37)6-17(50(44,45)46)20(22(18)30)26-24-13-4-2-11(28(33)34)8-15(13)48(38,39)40/h1-8,19-20H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/b25-23+,26-24+

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H14N6O18S4
Molecular Weight 777.92
AlogP 1.61
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 387.34
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 1964-89-2
NORMAN SUSDAT
CONTENTS