DISODIUM 1-(3-AMINOPHENYL)-4,5-DIHYDRO-4-[[4-[[[5-HYDROXY-6-(PHENYLAZO)-7-SULPHONATO-2-NAPHTHYL]AMINO]CARBONYL]PHENYL]AZO]-5-OXO-1H-PYRAZOLE-3-CARBOXYLATE

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

Structure

InChI Key QCEQETFSOPFUKT-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=NN(C(=O)C1N=NC2=CC=C(C=C2)C(=O)NC=3C=CC=4C(C3)=CC(=C(N=NC=5C=CC=CC5)C4O)S(=O)(=O)[O-])C=6C=CC=C(N)C6
InChI
InChI=1/C33H24N8O8S.2Na/c34-20-5-4-8-24(17-20)41-32(44)28(29(40-41)33(45)46)39-37-22-11-9-18(10-12-22)31(43)35-23-13-14-25-19(15-23)16-26(50(47,48)49)27(30(25)42)38-36-21-6-2-1-3-7-21;;/h1-17,28,42H,34H2,(H,35,43)(H,45,46)(H,47,48,49);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H24N8O8S
Molecular Weight 736.11
AlogP -1.46
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 258.28
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 5852-25-5
NORMAN SUSDAT
CONTENTS