TRISODIUM 5-[[2,4-DIHYDROXY-5-[[4-(PHENYLAMINO)-3-SULPHONATOPHENYL]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 ACUCGXMQEHNUDP-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(N=NC4=CC(N=NC5=CC=C(NC=6C=CC=CC6)C(=C5)S(=O)(=O)[O-])=C(O)C=C4O)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C=C1
InChI
InChI=1/C34H24N8O14S3.3Na/c43-28-17-29(44)26(16-25(28)38-37-21-8-11-24(30(14-21)58(51,52)53)35-19-4-2-1-3-5-19)39-40-27-15-23(57(48,49)50)12-18-13-31(59(54,55)56)33(34(45)32(18)27)41-36-20-6-9-22(10-7-20)42(46)47;;;/h1-17,35,43-45H,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H25N8O14S3
Molecular Weight 930.0
AlogP -2.29
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 12.0
Polar Surface Area 361.62
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 85631-82-9
NORMAN SUSDAT
CONTENTS