TRISODIUM 5-[[2,6-DIHYDROXY-3-[(4-NITROPHENYL)AZO]-5-[(4-SULPHONATO-1-NAPHTHYL)AZO]PHENYL]AZO]-4-HYDROXY-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key OLWYNQQCANTKHN-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C=C(N=NC3=CC=C(C=4C=CC=CC34)S(=O)(=O)[O-])C(O)=C(N=NC5=CC(=CC6=CC(=C(N=NC7=CC=C(C=C7)[N+](=O)[O-])C(O)=C56)S(=O)(=O)[O-])S(=O)(=O)[O-])C2O)C=C1
InChI
InChI=1/C38H24N10O16S3.3Na/c49-36-29(43-39-20-5-9-22(10-6-20)47(52)53)18-30(44-41-27-13-14-31(66(59,60)61)26-4-2-1-3-25(26)27)37(50)35(36)46-42-28-17-24(65(56,57)58)15-19-16-32(67(62,63)64)34(38(51)33(19)28)45-40-21-7-11-23(12-8-21)48(54)55;;;/h1-18,49-51H,(H,56,57,58)(H,59,60,61)(H,62,63,64);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H26N10O16S3
Molecular Weight 1038.0
AlogP -0.56
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 417.45
Heavy Atoms 70.0

Cross References

Resources Reference
CAS NUMBER 85851-56-5
NORMAN SUSDAT
PubChem 135854079
CONTENTS