HEXASODIUM 4-AMINO-3,6-BIS[[5-[[4-CHLORO-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key YRPZCUJHDXAQRR-UHFFFAOYSA-H
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]S(=O)(=O)c1cccc(c1)Nc2nc(nc(Cl)n2)Nc8cc(N=Nc7c(cc6cc(c(N=Nc5cc(Nc4nc(Nc3cccc(c3)S([O-])(=O)=O)nc(Cl)n4)ccc5S([O-])(=O)=O)c(O)c6c7N)S([O-])(=O)=O)S([O-])(=O)=O)c(cc8)S([O-])(=O)=O
InChI
InChI=1/C40H29Cl2N15O19S6.6Na/c41-35-48-37(44-18-3-1-5-22(13-18)77(59,60)61)52-39(50-35)46-20-7-9-26(79(65,66)67)24(15-20)54-56-32-28(81(71,72)73)11-17-12-29(82(74,75)76)33(34(58)30(17)31(32)43)57-55-25-16-21(8-10-27(25)80(68,69)70)47-40-51-36(42)49-38(53-40)45-19-4-2-6-23(14-19)78(62,63)64;;;;;;/h1-16,58H,43H2,(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,44,46,48,50,52)(H2,45,47,49,51,53);;;;;;/q;6*+1/p-6

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H23Cl2N15Na6O19S6
Molecular Weight 1416.84
AlogP -15.54
Hydrogen Bond Acceptor 29.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 14.0
Polar Surface Area 577.27
Heavy Atoms 88.0

Cross References

Resources Reference
CAS NUMBER 68133-24-4
NORMAN SUSDAT
CONTENTS