TRISODIUM 8-HYDROXY-7-[[4'-[[1-HYDROXY-6-(PHENYLAMINO)-3-SULPHONATO-2-NAPHTHYL]AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]NAPHTHALENE-1,6-DISULPHONATE

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

Structure

InChI Key IPLMDVUXIBTTFD-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=C2C=C(C(N=NC3=CC=C(C=C3OC)C4=CC=C(N=NC=5C(O)=C6C=CC(=CC6=CC5S(=O)(=O)[O-])NC=7C=CC=CC7)C(OC)=C4)=C(O)C21)S(=O)(=O)[O-]
InChI
InChI=1/C40H31N5O13S3.3Na/c1-57-31-18-22(11-15-29(31)42-44-37-35(61(54,55)56)21-25-17-27(13-14-28(25)39(37)46)41-26-8-4-3-5-9-26)23-12-16-30(32(19-23)58-2)43-45-38-34(60(51,52)53)20-24-7-6-10-33(59(48,49)50)36(24)40(38)47;;;/h3-21,41,46-47H,1-2H3,(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H31N5O13S3
Molecular Weight 951.05
AlogP -1.19
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 12.0
Polar Surface Area 291.99
Heavy Atoms 64.0

Cross References

Resources Reference
CAS NUMBER 6655-96-5
NORMAN SUSDAT
CONTENTS