IRON(2+), CHLORO(DIMETHYL 9,9-DIHYDROXY-3-METHYL-2,4-DI-(2-PYRIDYL) -7-(PYRIDIN-2-YLMETHYL)-3,7-DIAZABICYCLO[3.3.1]NONANE-1,5-DICARBOXYLAT)-CHLORIDE

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Keyword(s): Food Contact Chemicals
Molecule Category Salt-form
EPA CompTox DTXSID00894007

Structure

InChI Key UVBIVSXHOIBKDM-UHFFFAOYSA-L
Smiles [Cl-].COC(=O)C12C[N]34CC5=CC=CC=[N]5[Fe]335([Cl-])[N]6=CC=CC=C6C1[N]3(C)C(C1=CC=CC=[N]51)C(C4)(C(=O)OC)C2(O)O
InChI
InChI=1S/C28H31N5O6.2ClH.Fe/c1-32-22(20-11-5-8-14-30-20)26(24(34)38-2)17-33(16-19-10-4-7-13-29-19)18-27(25(35)39-3,28(26,36)37)23(32)21-12-6-9-15-31-21;;;/h4-15,22-23,36-37H,16-18H2,1-3H3;2*1H;/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31Cl2FeN5O6
Molecular Weight 659.1
AlogP -4.88
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 138.21
Heavy Atoms 42.0

Cross References

Resources Reference
CAS NUMBER 478945-46-9
NORMAN SUSDAT
CONTENTS