3-HYDROXY-4-[[4-[[4-[(2-HYDROXY-6-SULPHO-1-NAPHTHYL)AZO]-O-TOLYL]METHYL]-M-TOLYL]AZO]NAPHTHALENE-2,7-DISULPHONIC ACID, SODIUM SALT

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

Structure

InChI Key ABBSBYHPQCRHGI-NFSGFYSESA-N
Smiles [Na+].[Na+].[Na+].Cc1cc(NN=C2C(=O)C=Cc3cc(ccc23)[S]([O-])(=O)=O)ccc1Cc4ccc(NN=C5/C(=O)C(=Cc6cc(ccc56)[S]([O-])(=O)=O)[S]([O-])(=O)=O)cc4C
InChI
InChI=1S/C35H28N4O11S3/c1-19-13-25(36-38-33-29-10-8-27(51(42,43)44)16-23(29)5-12-31(33)40)6-3-21(19)15-22-4-7-26(14-20(22)2)37-39-34-30-11-9-28(52(45,46)47)17-24(30)18-32(35(34)41)53(48,49)50/h3-14,16-18,33-34H,15H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)/b38-36+,39-37+

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H28N4O11S3
Molecular Weight 776.09
AlogP 6.44
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 246.69
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 85030-31-5
NORMAN SUSDAT
CONTENTS