2-[[4-[[4-[[(2,3-DICHLORO-6-QUINOXALINYL)CARBONYL]AMINO]-5-SULPHO-1-NAPHTHYL]AZO]-7-SULPHO-1-NAPHTHYL]AZO]BENZENE-1,4-DISULPHONIC ACID, LITHIUM SODIUM SALT

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

Structure

InChI Key FLSDPSLTRURXEV-UHFFFAOYSA-N
Smiles [Li+].[Li+].[Na+].[Na+].[O-][S](=O)(=O)c1ccc(c(c1)N=Nc2ccc(N=Nc3ccc(NC(=O)c4ccc5nc(Cl)c(Cl)nc5c4)c6c3cccc6[S]([O-])(=O)=O)c7ccc(cc27)[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C35H21Cl2N7O13S4/c36-33-34(37)39-28-14-17(4-8-26(28)38-33)35(45)40-27-12-11-24(21-2-1-3-31(32(21)27)61(55,56)57)42-41-23-9-10-25(22-15-18(58(46,47)48)5-7-20(22)23)43-44-29-16-19(59(49,50)51)6-13-30(29)60(52,53)54/h1-16H,(H,40,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H21Cl2N7O13S4
Molecular Weight 944.95
AlogP 8.7
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 325.29
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 83399-85-3
NORMAN SUSDAT
CONTENTS