TETRASODIUM 2-[[4-CHLORO-6-[[3-[[4,5-DIHYDRO-3-METHYL-5-OXO-1-(4-SULPHONATOPHENYL)-1H-PYRAZOL-4-YL]AZO]-4-SULPHONATOPHENYL]AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]BENZENE-1,4-DISULPHONATE

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

Structure

InChI Key OHBPQSSYDJUTSH-UHFFFAOYSA-J
Smiles [Na+].[Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC(=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-])C5=CC=C(C=C5)S(=O)(=O)[O-]
InChI
InChI=1/C25H20ClN9O13S4.4Na/c1-12-21(22(36)35(34-12)14-3-5-15(6-4-14)49(37,38)39)33-32-18-10-13(2-8-20(18)52(46,47)48)27-24-29-23(26)30-25(31-24)28-17-11-16(50(40,41)42)7-9-19(17)51(43,44)45;;;;/h2-11,21H,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,27,28,29,30,31);;;;/q;4*+1/p-4

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H20ClN9O13S4
Molecular Weight 904.9
AlogP -11.64
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 355.38
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 94042-73-6
NORMAN SUSDAT
PubChem 11971248
CONTENTS