TETRASODIUM 4-AMINO-3,6-BIS[[5-[(4-AMINO-6-CHLORO-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 ORAUROUWISTJCC-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(C=C1N=NC2=C(O)C=3C(C=C2S(=O)(=O)[O-])=CC(=C(N=NC4=CC(=CC=C4S(=O)(=O)[O-])NC=5N=C(Cl)N=C(N5)N)C3N)S(=O)(=O)[O-])NC=6N=C(Cl)N=C(N6)N
InChI
InChI=1/C28H21Cl2N15O13S4.4Na/c29-23-36-25(32)40-27(38-23)34-10-1-3-14(59(47,48)49)12(7-10)42-44-20-16(61(53,54)55)5-9-6-17(62(56,57)58)21(22(46)18(9)19(20)31)45-43-13-8-11(2-4-15(13)60(50,51)52)35-28-39-24(30)37-26(33)41-28;;;;/h1-8,46H,31H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,32,34,36,38,40)(H3,33,35,37,39,41);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H21Cl2N15O13S4
Molecular Weight 1060.9
AlogP -10.87
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 8.0
Number of Rotational Bond 10.0
Polar Surface Area 485.85
Heavy Atoms 66.0

Cross References

Resources Reference
CAS NUMBER 85631-74-9
NORMAN SUSDAT
CONTENTS