TRISODIUM 5-[[4-[[4-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]-6-SULPHONATO-1-NAPHTHYL]AZO]SALICYLATE

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

Structure

InChI Key PTELSJWAVIWPMR-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=CC=C(N=NC=4C(O)=C5C=CC(N)=CC5=CC4S(=O)(=O)[O-])C=6C=CC=CC36)C=7C=C(C=CC27)S(=O)(=O)[O-])=CC=C1O
InChI
InChI=1/C37H25N7O10S2.3Na/c38-20-5-8-23-19(15-20)16-34(56(52,53)54)35(36(23)46)44-43-30-11-10-29(24-3-1-2-4-25(24)30)41-42-32-13-12-31(26-9-7-22(18-27(26)32)55(49,50)51)40-39-21-6-14-33(45)28(17-21)37(47)48;;;/h1-18,45-46H,38H2,(H,47,48)(H,49,50,51)(H,52,53,54);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H25N7O10S2
Molecular Weight 857.06
AlogP -2.01
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 295.17
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 3841-15-4
NORMAN SUSDAT
CONTENTS