TETRASODIUM 3-[[5-[[4-CHLORO-6-[[3-[[2-(SULPHONATOOXY)ETHYL]SULPHONYL]PHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-SULPHONATOPHENYL]AZO]-4-HYDROXY-6-[(3-SULPHONATOPHENYL)AMINO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key AHVQFIVLXIXFPB-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])OCCS(=O)(=O)C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC=C(C(N=NC4=C(O)C5=CC(=CC=C5C=C4S(=O)(=O)[O-])NC6=CC=CC(=C6)S(=O)(=O)[O-])=C3)S(=O)(=O)[O-]
InChI
InChI=1/C33H27ClN8O16S5.4Na/c34-31-38-32(36-20-4-1-5-23(14-20)59(44,45)12-11-58-63(55,56)57)40-33(39-31)37-22-9-10-27(61(49,50)51)26(17-22)41-42-29-28(62(52,53)54)13-18-7-8-21(16-25(18)30(29)43)35-19-3-2-6-24(15-19)60(46,47)48;;;;/h1-10,13-17,35,43H,11-12H2,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,36,37,38,39,40);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H27ClN8O16S5
Molecular Weight 1073.91
AlogP -9.44
Hydrogen Bond Acceptor 21.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 398.34
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 79809-26-0
NORMAN SUSDAT
CONTENTS