COBALTATE(1-), BIS[4-HYDROXY-3-[(2-HYDROXY-1-NAPHTHALENYL)AZO]BENZENESULFONAMIDATO(2-)]-, HYDROGEN, COMPD. WITH3-[(2-ETHYLHEXYL)OXY]-1-PROPANAMINE (1:1)

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Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID601015244

Structure

InChI Key WQWJFIWZJKUGOM-HFJGHOORSA-K
Smiles [H+].[Co+3].CCCCC(CC)COCCCN.NS(=O)(=O)C1=CC(N=NC2=C([O-])C=CC3=CC=CC=C23)=C([O-])C=C1.NS(=O)(=O)C1=CC(N=NC2=C([O-])C=CC3=CC=CC=C23)=C([O-])C=C1
InChI
InChI=1S/2C16H13N3O4S.C11H25NO.Co/c2*17-24(22,23)11-6-8-14(20)13(9-11)18-19-16-12-4-2-1-3-10(12)5-7-15(16)21;1-3-5-7-11(4-2)10-13-9-6-8-12;/h2*1-9,20-21H,(H2,17,22,23);11H,3-10,12H2,1-2H3;/q;;;+3/p-3/b2*19-18+;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C43H48CoN7O9S2
Molecular Weight 929.23
AlogP 8.82
Hydrogen Bond Acceptor 15.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 15.0
Polar Surface Area 295.41
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 84912-04-9
NORMAN SUSDAT
PubChem 163429
CONTENTS