TRISODIUM 7-[[4-CHLORO-6-[PHENYL(SULPHONATOMETHYL)AMINO]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[(4-METHYL-2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key LSRKOPSOXHHRGR-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC(=CC=C1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-])C
InChI
InChI=1/C27H22ClN7O10S3.3Na/c1-15-7-10-20(21(11-15)47(40,41)42)33-34-23-22(48(43,44)45)13-16-12-17(8-9-19(16)24(23)36)29-26-30-25(28)31-27(32-26)35(14-46(37,38)39)18-5-3-2-4-6-18;;;/h2-13,36H,14H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H22ClN7O10S3
Molecular Weight 800.97
AlogP -4.98
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 270.49
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 85455-58-9
NORMAN SUSDAT
CONTENTS