PENTASODIUM 3-[[4-[[4-[[4-CHLORO-6-[(3-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2,5-DIMETHYLPHENYL]AZO]-2,5-DISULPHONATOPHENYL]AZO]-4-HYDROXY-5-(PHENYLAMINO)NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key WXWWFFKUYGVUIQ-UHFFFAOYSA-I
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C(C1)NC2=NC(Cl)=NC(=N2)NC3=CC(=C(N=NC=4C=C(C(N=NC=5C(O)=C6C(C=C(C=C6NC=7C=CC=CC7)S(=O)(=O)[O-])=CC5S(=O)(=O)[O-])=CC4S(=O)(=O)[O-])S(=O)(=O)[O-])C=C3C)C
InChI
InChI=1/C39H31ClN10O16S5.5Na/c1-19-12-27(20(2)11-26(19)43-39-45-37(40)44-38(46-39)42-23-9-6-10-24(15-23)67(52,53)54)47-48-28-17-32(70(61,62)63)29(18-31(28)69(58,59)60)49-50-35-33(71(64,65)66)14-21-13-25(68(55,56)57)16-30(34(21)36(35)51)41-22-7-4-3-5-8-22;;;;;/h3-18,41,51H,1-2H3,(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H2,42,43,44,45,46);;;;;/q;5*+1/p-5

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H31ClN10O16S5
Molecular Weight 1199.93
AlogP -9.26
Hydrogen Bond Acceptor 24.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 14.0
Polar Surface Area 433.66
Heavy Atoms 76.0

Cross References

Resources Reference
CAS NUMBER 93983-23-4
NORMAN SUSDAT
CONTENTS