dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate

C24H31Cl2FeN3O2 — CID 18718493

IUPACdichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate
SMILESCOC(=N/C(OC)/C(C)=N/c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C24H31N3O2.2ClH.Fe/c1-15-11-9-12-16(2)21(15)25-19(5)23(28-7)27-24(29-8)20(6)26-22-17(3)13-10-14-18(22)4;;;/h9-14,23H,1-8H3;2*1H;/q;;;+2/p-2/b25-19+,26-20+,27-24+;;;
InChIKeyNLEZRIIETZHPAY-FDXGTNKMSA-L
MW520.28 g/mol
LogP7.20
Rot. Bonds6

About dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate

dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate (PubChem CID 18718493) has the molecular formula C24H31Cl2FeN3O2 and a molecular weight of 520.28 g/mol. Its IUPAC name is dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate.

Molecular Properties

Compound Namedichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate
PubChem CID18718493
Molecular FormulaC24H31Cl2FeN3O2
Molecular Weight520.28 g/mol
Exact Mass519.11
IUPAC Namedichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate
SMILESCOC(=N/C(OC)/C(C)=N/c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C24H31N3O2.2ClH.Fe/c1-15-11-9-12-16(2)21(15)25-19(5)23(28-7)27-24(29-8)20(6)26-22-17(3)13-10-14-18(22)4;;;/h9-14,23H,1-8H3;2*1H;/q;;;+2/p-2/b25-19+,26-20+,27-24+;;;
InChIKeyNLEZRIIETZHPAY-FDXGTNKMSA-L
XLogP7.20
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.28
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate?
The IUPAC name of dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate (CID 18718493) is dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate.
What is the SMILES notation for dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate?
The canonical SMILES for dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate is COC(=N/C(OC)/C(C)=N/c1c(C)cccc1C)/C(C)=N/c1c(C)cccc1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate?
The InChIKey is NLEZRIIETZHPAY-FDXGTNKMSA-L. The full InChI is InChI=1S/C24H31N3O2.2ClH.Fe/c1-15-11-9-12-16(2)21(15)25-19(5)23(28-7)27-24(29-8)20(6)26-22-17(3)13-10-14-18(22)4;;;/h9-14,23H,1-8H3;2*1H;/q;;;+2/p-2/b25-19+,26-20+,27-24+;;;.
What are the key properties of dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate?
dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate has a molecular weight of 520.28 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxypropyl]propanimidate is sourced from PubChem (CID 18718493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).