TRISODIUM 4-[[4-CHLORO-6-[(2-METHYL-4-SULPHONATOPHENYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-2-[[1-(2,5-DICHLORO-4-SULPHONATOPHENYL)-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]BENZENESULPHONATE

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

Structure

InChI Key NMXIYULPLGQHTR-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C1N(N=C(C)C1N=NC2=CC(=CC=C2S(=O)(=O)[O-])NC3=NC(Cl)=NC(=N3)NC4=CC=C(C=C4C)S(=O)(=O)[O-])C5=CC(Cl)=C(C=C5Cl)S(=O)(=O)[O-]
InChI
InChI=1/C26H20Cl3N9O10S3.3Na/c1-11-7-14(49(40,41)42)4-5-17(11)31-26-33-24(29)32-25(34-26)30-13-3-6-20(50(43,44)45)18(8-13)35-36-22-12(2)37-38(23(22)39)19-9-16(28)21(10-15(19)27)51(46,47)48;;;/h3-10,22H,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,30,31,32,33,34);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20Cl3N9O10S3
Molecular Weight 884.9
AlogP -5.35
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 294.95
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 72829-26-6
NORMAN SUSDAT
PubChem 175198
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