DISODIUM 5-[[4-[(4,6-DICHLORO-1,3,5-TRIAZIN-2-YL)METHYLAMINO]PHENYL]AZO]-2-[2-(4-NITRO-2-SULPHONATOPHENYL)VINYL]BENZENESULPHONATE

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

Structure

InChI Key BQHRYUSKRYSBKJ-HMUQXFFYSA-L
Smiles [Na+].[Na+].Clc4nc(CNc3ccc(N=Nc2ccc(/C=C/c1ccc(cc1S([O-])(=O)=O)[N+]([O-])=O)c(c2)S([O-])(=O)=O)cc3)nc(Cl)n4
InChI
InChI=1/C24H17Cl2N7O8S2.2Na/c25-23-28-22(29-24(26)30-23)13-27-16-6-8-17(9-7-16)31-32-18-5-3-14(20(11-18)42(36,37)38)1-2-15-4-10-19(33(34)35)12-21(15)43(39,40)41;;/h1-12,27H,13H2,(H,36,37,38)(H,39,40,41);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H15Cl2N7Na2O8S2
Molecular Weight 708.96
AlogP -0.9
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 232.96
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 70776-20-4
NORMAN SUSDAT
CONTENTS