TRISODIUM 7-[[4-[[3-(AMINOSULPHONYL)PHENYL]AMINO]-6-ANILINO-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[[2-SULPHONATO-4-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key TZEBJHPUOJWOMO-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC=3C(O)=C4C=CC(=CC4=CC3S(=O)(=O)[O-])NC=5N=C(N=C(N5)NC6=CC=CC(=C6)S(=O)(=O)N)NC=7C=CC=CC7)C(=C2)S(=O)(=O)[O-])C=C1
InChI
InChI=1/C37H29N11O12S4.3Na/c38-61(50,51)28-8-4-7-24(19-28)40-36-42-35(39-22-5-2-1-3-6-22)43-37(44-36)41-25-11-15-29-21(17-25)18-32(64(58,59)60)33(34(29)49)48-47-30-16-12-26(20-31(30)63(55,56)57)46-45-23-9-13-27(14-10-23)62(52,53)54;;;/h1-20,49H,(H2,38,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H3,39,40,41,42,43,44);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H29N11O12S4
Molecular Weight 1013.03
AlogP -4.28
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 382.65
Heavy Atoms 67.0

Cross References

Resources Reference
CAS NUMBER 79135-80-1
NORMAN SUSDAT
CONTENTS