DISODIUM 5-[[4-[[[4-[[6-[(4-AMINOBENZOYL)AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]PHENYL]AMINO]CARBONYL]PHENYL]AZO]SALICYLATE

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

Structure

InChI Key ILDOEHXARNMTNN-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=CC(N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(N=NC=4C(O)=C5C=CC(=CC5=CC4S(=O)(=O)[O-])NC(=O)C6=CC=C(N)C=C6)C=C3)=CC=C1O
InChI
InChI=1/C37H27N7O9S.2Na/c38-23-5-1-20(2-6-23)36(48)40-27-13-15-29-22(17-27)18-32(54(51,52)53)33(34(29)46)44-42-26-11-9-24(10-12-26)39-35(47)21-3-7-25(8-4-21)41-43-28-14-16-31(45)30(19-28)37(49)50;;/h1-19,45-46H,38H2,(H,39,47)(H,40,48)(H,49,50)(H,51,52,53);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H27N7O9S
Molecular Weight 789.12
AlogP 1.63
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 278.43
Heavy Atoms 56.0

Cross References

Resources Reference
CAS NUMBER 6661-26-3
NORMAN SUSDAT
CONTENTS