TRISODIUM 4-AMINO-3-[[4-[[4-AMINO-2-HYDROXY-5-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]PHENYL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key OVPWUKUDHDWEEY-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC(N=NC3=CC=C(N=NC=4C(N)=C5C(O)=C(N=NC=6C=CC=CC6)C(=CC5=CC4S(=O)(=O)[O-])S(=O)(=O)[O-])C=C3)=C(O)C=C2N)C=C1
InChI
InChI=1/C34H26N10O11S3.3Na/c35-24-16-27(45)26(17-25(24)41-37-22-10-12-23(13-11-22)56(47,48)49)42-38-20-6-8-21(9-7-20)40-43-32-28(57(50,51)52)14-18-15-29(58(53,54)55)33(34(46)30(18)31(32)36)44-39-19-4-2-1-3-5-19;;;/h1-17,45-46H,35-36H2,(H,47,48,49)(H,50,51,52)(H,53,54,55);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H26N10O11S3
Molecular Weight 912.04
AlogP -1.78
Hydrogen Bond Acceptor 19.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 362.98
Heavy Atoms 61.0

Cross References

Resources Reference
CAS NUMBER 85153-25-9
NORMAN SUSDAT
CONTENTS