TETRASODIUM 5-[[4-CHLORO-6-[(4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(1-SULPHONATO-2-NAPHTHYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key CQYNHQJBIFPZPH-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=CC4=CC(=C(N=NC=5C=CC=6C=CC=CC6C5S(=O)(=O)[O-])C(O)=C43)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C29H20ClN7O13S4.4Na/c30-27-33-28(31-16-6-8-17(9-7-16)51(39,40)41)35-29(34-27)32-21-13-18(52(42,43)44)11-15-12-22(53(45,46)47)24(25(38)23(15)21)37-36-20-10-5-14-3-1-2-4-19(14)26(20)54(48,49)50;;;;/h1-13,38H,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,31,32,33,34,35);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H20ClN7O13S4
Molecular Weight 924.9
AlogP -8.8
Hydrogen Bond Acceptor 18.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 339.71
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 41555-86-6
NORMAN SUSDAT
CONTENTS