5-[[4-CHLORO-6-[[5-[[4-CHLORO-6-[(3-SULPHOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(2-SULPHOPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key YEKQENVJJJUIDH-UHFFFAOYSA-N
Smiles Clc7nc(Nc2cc(cc3cc(c(N=Nc1ccccc1S(O)(=O)=O)c(O)c23)S(O)(=O)=O)S(O)(=O)=O)nc(Nc6cc(Nc5nc(Nc4cccc(c4)S(O)(=O)=O)nc(Cl)n5)ccc6S(O)(=O)=O)n7
InChI
InChI=1/C34H24Cl2N12O16S5/c35-29-41-31(37-16-4-3-5-18(12-16)65(50,51)52)45-32(42-29)38-17-8-9-24(68(59,60)61)21(13-17)39-33-43-30(36)44-34(46-33)40-22-14-19(66(53,54)55)10-15-11-25(69(62,63)64)27(28(49)26(15)22)48-47-20-6-1-2-7-23(20)67(56,57)58/h1-14,49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,37,38,41,42,45)(H2,39,40,43,44,46)

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H24Cl2N12O16S5
Molecular Weight 1085.94
AlogP 3.53
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 10.0
Number of Rotational Bond 11.0
Polar Surface Area 455.18
Heavy Atoms 69.0

Cross References

Resources Reference
CAS NUMBER 93942-65-5
NORMAN SUSDAT
CONTENTS