TRISODIUM 3-[(2-CHLORO-4-NITROPHENYL)AZO]-4-HYDROXY-5-[[2-HYDROXY-4-[[3-HYDROXY-4-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]PHENYL]AMINO]PHENYL]AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key WPZDJLVYSZUKCT-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C3C(N=NC4=CC=C(C=C4O)NC5=CC=C(N=NC6=CC=C(C=C6)NC7=CC=C(C=C7S(=O)(=O)[O-])[N+](=O)[O-])C(O)=C5)=CC(=CC3=CC2S(=O)(=O)[O-])S(=O)(=O)[O-])C(Cl)=C1
InChI
InChI=1/C40H27ClN10O16S3.3Na/c41-28-17-25(50(55)56)7-11-29(28)45-49-39-37(70(65,66)67)14-20-13-27(68(59,60)61)19-33(38(20)40(39)54)48-47-31-10-6-24(16-35(31)53)42-23-5-9-30(34(52)15-23)46-44-22-3-1-21(2-4-22)43-32-12-8-26(51(57)58)18-36(32)69(62,63)64;;;/h1-19,42-43,52-54H,(H,59,60,61)(H,62,63,64)(H,65,66,67);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H29ClN10O16S3
Molecular Weight 1099.99
AlogP 0.02
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 416.79
Heavy Atoms 73.0

Cross References

Resources Reference
CAS NUMBER 85631-89-6
NORMAN SUSDAT
PubChem 16132039
CONTENTS