dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate

C24H31Cl2FeN3O2 — CID 18718513

IUPACdichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate
SMILESCOC(/C=N/c1c(C)cc(C)cc1C)=N/C(/C=N/c1c(C)cc(C)cc1C)OC.Cl[Fe]Cl
InChIInChI=1S/C24H31N3O2.2ClH.Fe/c1-15-9-17(3)23(18(4)10-15)25-13-21(28-7)27-22(29-8)14-26-24-19(5)11-16(2)12-20(24)6;;;/h9-14,21H,1-8H3;2*1H;/q;;;+2/p-2/b25-13+,26-14+,27-22+;;;
InChIKeyHYJLPPUKJPUVOQ-QOCYIEEGSA-L
MW520.28 g/mol
LogP7.04
Rot. Bonds6

About dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate

dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate (PubChem CID 18718513) has the molecular formula C24H31Cl2FeN3O2 and a molecular weight of 520.28 g/mol. Its IUPAC name is dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate.

Molecular Properties

Compound Namedichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate
PubChem CID18718513
Molecular FormulaC24H31Cl2FeN3O2
Molecular Weight520.28 g/mol
Exact Mass519.11
IUPAC Namedichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate
SMILESCOC(/C=N/c1c(C)cc(C)cc1C)=N/C(/C=N/c1c(C)cc(C)cc1C)OC.Cl[Fe]Cl
InChIInChI=1S/C24H31N3O2.2ClH.Fe/c1-15-9-17(3)23(18(4)10-15)25-13-21(28-7)27-22(29-8)14-26-24-19(5)11-16(2)12-20(24)6;;;/h9-14,21H,1-8H3;2*1H;/q;;;+2/p-2/b25-13+,26-14+,27-22+;;;
InChIKeyHYJLPPUKJPUVOQ-QOCYIEEGSA-L
XLogP7.04
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 ≤ 57.04
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)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate?
The IUPAC name of dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate (CID 18718513) is dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate.
What is the SMILES notation for dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate?
The canonical SMILES for dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate is COC(/C=N/c1c(C)cc(C)cc1C)=N/C(/C=N/c1c(C)cc(C)cc1C)OC.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate?
The InChIKey is HYJLPPUKJPUVOQ-QOCYIEEGSA-L. The full InChI is InChI=1S/C24H31N3O2.2ClH.Fe/c1-15-9-17(3)23(18(4)10-15)25-13-21(28-7)27-22(29-8)14-26-24-19(5)11-16(2)12-20(24)6;;;/h9-14,21H,1-8H3;2*1H;/q;;;+2/p-2/b25-13+,26-14+,27-22+;;;.
What are the key properties of dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate?
dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate has a molecular weight of 520.28 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminoethyl]-2-(2,4,6-trimethylphenyl)iminoethanimidate is sourced from PubChem (CID 18718513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).