DISODIUM 5-[[4-[[4-[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]PHENYL]AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]SALICYLATE

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

Structure

InChI Key IDFXWIIBQGPPRG-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)NC3=NC(=NC(=N3)NC4=CC=C(C=C4)NC=5C=C(C(N)=C6C(=O)C=7C=CC=CC7C(=O)C56)S(=O)(=O)[O-])NC=8C=CC=CC8)=CC=C1O
InChI
InChI=1/C42H30N10O8S.2Na/c43-36-33(61(58,59)60)21-31(34-35(36)38(55)29-9-5-4-8-28(29)37(34)54)44-23-10-12-24(13-11-23)46-41-48-40(45-22-6-2-1-3-7-22)49-42(50-41)47-25-14-16-26(17-15-25)51-52-27-18-19-32(53)30(20-27)39(56)57;;/h1-21,44,53H,43H2,(H,56,57)(H,58,59,60)(H3,45,46,47,48,49,50);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H30N10O8S
Molecular Weight 878.16
AlogP -0.27
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 11.0
Polar Surface Area 292.46
Heavy Atoms 63.0

Cross References

Resources Reference
CAS NUMBER 97721-74-9
NORMAN SUSDAT
CONTENTS