HEXASODIUM P,P'-[M-PHENYLENEBIS[IMINO(6-CHLORO-1,3,5-TRIAZINE-2,4-DIYL)IMINO(8-HYDROXY-3,6-DISULPHONATO-1,7-NAPHTHYLENE)AZO]]DIBENZOATE

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

Structure

InChI Key UJYBFEICKDWPOF-UHFFFAOYSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].Oc1c(Nc2nc(Cl)nc(Nc3cccc(Nc4nc(Cl)nc(Nc5c(O)c6c(cc(cc6N=Nc7ccc(cc7)C([O-])=O)[S]([O-])(=O)=O)cc5[S]([O-])(=O)=O)n4)c3)n2)c(cc8cc(cc(N=Nc9ccc(cc9)C([O-])=O)c18)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C46H30Cl2N14O18S4/c47-41-53-43(57-45(55-41)51-35-31(83(75,76)77)14-21-12-27(81(69,70)71)17-29(33(21)37(35)63)61-59-23-8-4-19(5-9-23)39(65)66)49-25-2-1-3-26(16-25)50-44-54-42(48)56-46(58-44)52-36-32(84(78,79)80)15-22-13-28(82(72,73)74)18-30(34(22)38(36)64)62-60-24-10-6-20(7-11-24)40(67)68/h1-18,63-64H,(H,65,66)(H,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,49,51,53,55,57)(H2,50,52,54,56,58)

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H30Cl2N14O18S4
Molecular Weight 1264.01
AlogP 6.96
Hydrogen Bond Acceptor 22.0
Hydrogen Bond Donor 12.0
Number of Rotational Bond 14.0
Polar Surface Area 520.36
Heavy Atoms 84.0

Cross References

Resources Reference
CAS NUMBER 83137-16-0
NORMAN SUSDAT
CONTENTS