TRISODIUM 5-[(7-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-8-[[4-(PHENYLAZO)-6-SULPHONATONAPHTHYL]AZO]NAPHTHALENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key PIQVJYULRMZYIJ-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C=1C=CC=2C(N=NC3=CC=C(N=NC4=C(O)C5=CC(N)=CC=C5C=C4S(=O)(=O)[O-])C=6C=CC(=CC36)S(=O)(=O)[O-])=CC=C(N=NC=7C=CC=CC7)C2C1
InChI
InChI=1/C36H25N7O10S3.3Na/c37-21-7-6-20-16-34(56(51,52)53)35(36(44)27(20)17-21)43-42-31-13-15-33(29-19-24(55(48,49)50)9-11-26(29)31)41-40-30-12-14-32(39-38-22-4-2-1-3-5-22)28-18-23(54(45,46)47)8-10-25(28)30;;;/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H25N7O10S3
Molecular Weight 877.03
AlogP -0.88
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 292.01
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 10482-42-5
NORMAN SUSDAT
PubChem 4189029
CONTENTS