TRISODIUM 4-(BENZOYLAMINO)-6-[[5-[[[(2,3-DICHLOROQUINOXALIN-6-YL)CARBONYL]METHYLAMINO]METHYL]-2-SULPHONATOPHENYL]AZO]-5-HYDROXYNAPHTHALENE-1,7-DISULPHONATE

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

Structure

InChI Key MBHWQCFJZPZRGR-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC(=CC=C3S(=O)(=O)[O-])CNCC(=O)C=4C=CC5=NC(Cl)=C(Cl)N=C5C4)=C(O)C12)S(=O)(=O)[O-])S(=O)(=O)[O-])C=6C=CC=CC6
InChI
InChI=1/C34H24Cl2N6O12S3.3Na/c35-32-33(36)39-23-13-19(7-8-21(23)38-32)25(43)16-37-15-17-6-10-27(56(49,50)51)24(12-17)41-42-30-28(57(52,53)54)14-20-26(55(46,47)48)11-9-22(29(20)31(30)44)40-34(45)18-4-2-1-3-5-18;;;/h1-14,37,44H,15-16H2,(H,40,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H24Cl2N6O12S3
Molecular Weight 939.94
AlogP -4.6
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 304.02
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 83399-99-9
NORMAN SUSDAT
CONTENTS