DISODIUM HYDROGEN 2-[[2-AMINO-6-[[3,3'-DIMETHOXY-4'-[(1-NAPHTHYL-6-SULPHONATO)AZO][1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-1-NAPHTHYL-7-SULPHONATO]AZO]-5-NITROBENZOATE

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

Structure

InChI Key NYLBPFOXOJBAEW-FWZJFLFMSA-N
Smiles [Na+].[Na+].COc1cc(ccc1NN=C2C(=O)c3ccc(N)c(N=Nc4ccc(cc4C([O-])=O)[N+]([O-])=O)c3C=C2[S]([O-])(=O)=O)c5ccc(N=Nc6cccc7cc(ccc67)[S](O)(=O)=O)c(OC)c5
InChI
InChI=1S/C41H30N8O13S2/c1-61-35-17-21(6-13-33(35)45-43-31-5-3-4-23-16-25(63(55,56)57)9-10-26(23)31)22-7-14-34(36(18-22)62-2)46-48-39-37(64(58,59)60)20-28-27(40(39)50)11-12-30(42)38(28)47-44-32-15-8-24(49(53)54)19-29(32)41(51)52/h3-20,39H,42H2,1-2H3,(H,51,52)(H,55,56,57)(H,58,59,60)/b45-43?,47-44?,48-46+

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H30N8O13S2
Molecular Weight 906.14
AlogP 9.37
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 13.0
Polar Surface Area 324.89
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 71278-41-6
NORMAN SUSDAT
CONTENTS