TRISODIUM 5-[[4-[[7-[(6-AMINO-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL)AZO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]-1-NAPHTHYL]AZO]SALICYLATE

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

Structure

InChI Key JVCDGUBEFXLBRU-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(N=NC3=C(O)C4=CC(N=NC=5C(O)=C6C=CC(N)=CC6=CC5S(=O)(=O)[O-])=CC=C4C=C3S(=O)(=O)[O-])C=7C=CC=CC27)=CC=C1O
InChI
InChI=1/C37H25N7O11S2.3Na/c38-20-6-9-23-19(13-20)15-32(57(53,54)55)33(35(23)46)43-40-21-7-5-18-14-31(56(50,51)52)34(36(47)26(18)16-21)44-42-29-11-10-28(24-3-1-2-4-25(24)29)41-39-22-8-12-30(45)27(17-22)37(48)49;;;/h1-17,45-47H,38H2,(H,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H25N7O11S2
Molecular Weight 873.05
AlogP -1.6
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 315.4
Heavy Atoms 60.0

Cross References

Resources Reference
CAS NUMBER 6473-15-0
NORMAN SUSDAT
CONTENTS