TRISODIUM 3-[[4-[[4-CHLORO-6-[PHENYL(SULPHONATOMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-5-METHOXY-O-TOLYL]AZO]NAPHTHALENE-1,5-DISULPHONATE

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

Structure

InChI Key HHEHNPKXBAGJBB-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=CC=2C1=CC(N=NC=3C=C(OC)C(=CC3C)NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-])=CC2S(=O)(=O)[O-]
InChI
InChI=1/C28H24ClN7O10S3.3Na/c1-16-11-22(30-27-31-26(29)32-28(33-27)36(15-47(37,38)39)18-7-4-3-5-8-18)23(46-2)14-21(16)35-34-17-12-20-19(25(13-17)49(43,44)45)9-6-10-24(20)48(40,41)42;;;/h3-14H,15H2,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,30,31,32,33);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H24ClN7O10S3
Molecular Weight 814.99
AlogP -4.96
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 262.72
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 25904-59-0
NORMAN SUSDAT
PubChem 11970428
CONTENTS