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

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

Structure

InChI Key YZDPNAXQESKVNE-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC=5N=C(Cl)N=C(N5)NC=6C=CC=CC6)C=C2C(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-]
InChI
InChI=1/C29H20ClN7O13S4.4Na/c30-27-33-28(31-16-4-2-1-3-5-16)35-29(34-27)32-17-6-7-19-14(8-17)11-24(54(48,49)50)25(26(19)38)37-36-21-13-20-15(10-23(21)53(45,46)47)9-18(51(39,40)41)12-22(20)52(42,43)44;;;;/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 85959-00-8
NORMAN SUSDAT
CONTENTS