DISODIUM 4-AMINO-5-HYDROXY-6-[[2-METHYL-5-[(PHENYLAMINO)SULPHONYL]PHENYL]AZO]-3-[(4-NITROPHENYL)AZO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key HQLUHSRIXMXAEY-UHFFFAOYSA-L
Smiles [Na+].[Na+].[O-][N+](=O)c1ccc(cc1)N=Nc2c(N)c5c(cc2S([O-])(=O)=O)cc(c(N=Nc3cc(ccc3C)S(=O)(=O)Nc4ccccc4)c5O)S([O-])(=O)=O
InChI
InChI=1/C29H23N7O11S3.2Na/c1-16-7-12-21(48(40,41)35-19-5-3-2-4-6-19)15-22(16)32-34-28-24(50(45,46)47)14-17-13-23(49(42,43)44)27(26(30)25(17)29(28)37)33-31-18-8-10-20(11-9-18)36(38)39;;/h2-15,35,37H,30H2,1H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H21N7Na2O11S3
Molecular Weight 785.03
AlogP -0.5
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 299.4
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 85750-17-0
NORMAN SUSDAT
CONTENTS