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

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

Structure

InChI Key URISCLHIRMNPMI-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=CC1N=NC=2C(O)=C3C=CC(=CC3=CC2S(=O)(=O)[O-])NC4=NC(Cl)=NC(=N4)N(C=5C=CC=CC5)CS(=O)(=O)[O-]
InChI
InChI=1/C26H20ClN7O10S3.3Na/c27-24-29-25(31-26(30-24)34(14-45(36,37)38)17-6-2-1-3-7-17)28-16-10-11-18-15(12-16)13-21(47(42,43)44)22(23(18)35)33-32-19-8-4-5-9-20(19)46(39,40)41;;;/h1-13,35H,14H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,28,29,30,31);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20ClN7O10S3
Molecular Weight 786.96
AlogP -5.29
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 270.49
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 29779-17-7
NORMAN SUSDAT
CONTENTS