DISODIUM 3-[[4'-[[6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-4-HYDROXYNAPHTHALENE-1-SULPHONATE

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

Structure

InChI Key DAJBCNLVMRSDEZ-NIOMPGPNSA-N
Smiles [Na+].[Na+].COc1cc(ccc1NN=C/2C=C(c3ccccc3C2=O)[S]([O-])(=O)=O)c4ccc(NN=C/5C(=O)c6ccc(Nc7ccccc7)cc6C=C5[S]([O-])(=O)=O)c(OC)c4
InChI
InChI=1S/C40H31N5O10S2/c1-54-34-19-23(12-16-31(34)42-44-33-22-36(56(48,49)50)29-10-6-7-11-30(29)39(33)46)24-13-17-32(35(20-24)55-2)43-45-38-37(57(51,52)53)21-25-18-27(14-15-28(25)40(38)47)41-26-8-4-3-5-9-26/h3-22,33,38,41H,1-2H3,(H,48,49,50)(H,51,52,53)/b44-42+,45-43+

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H31N5O10S2
Molecular Weight 805.15
AlogP 8.27
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 222.81
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 3818-60-8
NORMAN SUSDAT
CONTENTS