DISODIUM 3-[[5-[(ETHYLPHENYLAMINO)SULPHONYL]-2-PHENOXYPHENYL]AZO]-4-HYDROXY-5-[[(P-TOLYL)SULPHONYL]AMINO]NAPHTHALENE-2,7-DISULPHONATE

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

Structure

InChI Key ZZTFJEYVTHVDGA-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC(=CC=C3OC=4C=CC=CC4)S(=O)(=O)N(C=5C=CC=CC5)CC)C(O)=C2C(=C1)NS(=O)(=O)C6=CC=C(C=C6)C)S(=O)(=O)[O-]
InChI
InChI=1/C37H32N4O12S4.2Na/c1-3-41(26-10-6-4-7-11-26)55(45,46)29-18-19-33(53-27-12-8-5-9-13-27)31(22-29)38-39-36-34(57(50,51)52)21-25-20-30(56(47,48)49)23-32(35(25)37(36)42)40-54(43,44)28-16-14-24(2)15-17-28;;/h4-23,40,42H,3H2,1-2H3,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H32N4O12S4
Molecular Weight 896.05
AlogP 0.6
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 252.13
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 93882-08-7
NORMAN SUSDAT
PubChem 135570925
CONTENTS