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

C26H35Cl2FeN3O2 — CID 18718519

IUPACdichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate
SMILESCOC(=N/C(OC)/C(C)=N/c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C.Cl[Fe]Cl
InChIInChI=1S/C26H35N3O2.2ClH.Fe/c1-15-11-17(3)23(18(4)12-15)27-21(7)25(30-9)29-26(31-10)22(8)28-24-19(5)13-16(2)14-20(24)6;;;/h11-14,25H,1-10H3;2*1H;/q;;;+2/p-2/b27-21+,28-22+,29-26+;;;
InChIKeyJYTGIOXRGMJLFE-RDRPSQNLSA-L
MW548.34 g/mol
LogP7.82
Rot. Bonds6

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

dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate (PubChem CID 18718519) has the molecular formula C26H35Cl2FeN3O2 and a molecular weight of 548.34 g/mol. Its IUPAC name is dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate.

Molecular Properties

Compound Namedichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate
PubChem CID18718519
Molecular FormulaC26H35Cl2FeN3O2
Molecular Weight548.34 g/mol
Exact Mass547.15
IUPAC Namedichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate
SMILESCOC(=N/C(OC)/C(C)=N/c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C.Cl[Fe]Cl
InChIInChI=1S/C26H35N3O2.2ClH.Fe/c1-15-11-17(3)23(18(4)12-15)27-21(7)25(30-9)29-26(31-10)22(8)28-24-19(5)13-16(2)14-20(24)6;;;/h11-14,25H,1-10H3;2*1H;/q;;;+2/p-2/b27-21+,28-22+,29-26+;;;
InChIKeyJYTGIOXRGMJLFE-RDRPSQNLSA-L
XLogP7.82
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.34
LogP ≤ 57.82
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)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate?
The IUPAC name of dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate (CID 18718519) is dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate.
What is the SMILES notation for dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate?
The canonical SMILES for dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate is COC(=N/C(OC)/C(C)=N/c1c(C)cc(C)cc1C)/C(C)=N/c1c(C)cc(C)cc1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate?
The InChIKey is JYTGIOXRGMJLFE-RDRPSQNLSA-L. The full InChI is InChI=1S/C26H35N3O2.2ClH.Fe/c1-15-11-17(3)23(18(4)12-15)27-21(7)25(30-9)29-26(31-10)22(8)28-24-19(5)13-16(2)14-20(24)6;;;/h11-14,25H,1-10H3;2*1H;/q;;;+2/p-2/b27-21+,28-22+,29-26+;;;.
What are the key properties of dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate?
dichloroiron;methyl (1E)-N-[1-methoxy-2-(2,4,6-trimethylphenyl)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate has a molecular weight of 548.34 g/mol, XLogP of 7.82, 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)iminopropyl]-2-(2,4,6-trimethylphenyl)iminopropanimidate is sourced from PubChem (CID 18718519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).