TRISODIUM 5-[[4-CHLORO-6-[[4-(6-METHYL-7-SULPHONATOBENZOTHIAZOL-2-YL)PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(P-TOLYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key SHZOIXHRIIIBKW-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3)C)C(O)=C2C(=C1)NC=4N=C(Cl)N=C(N4)NC5=CC=C(C=C5)C6=NC=7C=CC(=C(C7S6)S(=O)(=O)[O-])C)S(=O)(=O)[O-]
InChI
InChI=1/C34H25ClN8O10S4.3Na/c1-16-3-8-21(9-4-16)42-43-27-25(56(48,49)50)14-19-13-22(55(45,46)47)15-24(26(19)28(27)44)38-34-40-32(35)39-33(41-34)36-20-10-6-18(7-11-20)31-37-23-12-5-17(2)30(29(23)54-31)57(51,52)53;;;/h3-15,44H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,36,38,39,40,41);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H25ClN8O10S4
Molecular Weight 933.97
AlogP -2.96
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 295.4
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 85650-61-9
NORMAN SUSDAT
CONTENTS