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

C22H27Cl2FeN3O2 — CID 18718491

IUPACdichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate
SMILESCOC(/C=N/c1c(C)cccc1C)=N/C(/C=N/c1c(C)cccc1C)OC.Cl[Fe]Cl
InChIInChI=1S/C22H27N3O2.2ClH.Fe/c1-15-9-7-10-16(2)21(15)23-13-19(26-5)25-20(27-6)14-24-22-17(3)11-8-12-18(22)4;;;/h7-14,19H,1-6H3;2*1H;/q;;;+2/p-2/b23-13+,24-14+,25-20+;;;
InChIKeyHAERCCAKRKYDQM-SKXXRUHFSA-L
MW492.23 g/mol
LogP6.42
Rot. Bonds6

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

dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate (PubChem CID 18718491) has the molecular formula C22H27Cl2FeN3O2 and a molecular weight of 492.23 g/mol. Its IUPAC name is dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate.

Molecular Properties

Compound Namedichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate
PubChem CID18718491
Molecular FormulaC22H27Cl2FeN3O2
Molecular Weight492.23 g/mol
Exact Mass491.08
IUPAC Namedichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate
SMILESCOC(/C=N/c1c(C)cccc1C)=N/C(/C=N/c1c(C)cccc1C)OC.Cl[Fe]Cl
InChIInChI=1S/C22H27N3O2.2ClH.Fe/c1-15-9-7-10-16(2)21(15)23-13-19(26-5)25-20(27-6)14-24-22-17(3)11-8-12-18(22)4;;;/h7-14,19H,1-6H3;2*1H;/q;;;+2/p-2/b23-13+,24-14+,25-20+;;;
InChIKeyHAERCCAKRKYDQM-SKXXRUHFSA-L
XLogP6.42
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.23
LogP ≤ 56.42
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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Related Compounds

N,N'-1,2-Ethanediylidenebis(2,4,6-trimethylbenzenamine)
CID 3741651
N1-[(Z)-2[(2,6-dimethylphenyl)-imino]-ethyliden]-2,6-dimethylanilin
CID 583301
N-(2',6'-dimethylphenyl)-1-methoxymethyl-ethylideneamine
CID 11063239
N-(2,6-dimethylphenyl)-2-phenylethanimine
CID 11251074
1-N,2-N-bis(2,6-dimethylphenyl)propane-1,2-diimine
CID 12743350
N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;1,4-dimethoxybut-2-yne;nickel
CID 134991051
(E)-N-(2,6-dimethylphenyl)-3-phenylprop-2-en-1-imine
CID 6382634
Iron, tricarbonyl[N,N'-(1,2-dimethyl-1,2-ethanediylidene)bis[2,6-dimethylbenzenamine]-N,N']-
CID 631536
N,N'-bis[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine;dichloropalladium
CID 5231130
N,N'-bis(2,6-dimethylphenyl)butane-1,2-diimine
CID 14765569
N-(2,6-dimethylphenyl)-N'-[2,6-di(propan-2-yl)phenyl]ethane-1,2-diimine
CID 17969306
2-[2-Methyl-4-[3-methyl-4-(2-oxoethylideneamino)phenyl]phenyl]iminoacetaldehyde
CID 18683545

Frequently Asked Questions

What is the IUPAC name of dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate?
The IUPAC name of dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate (CID 18718491) is dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate.
What is the SMILES notation for dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate?
The canonical SMILES for dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate is COC(/C=N/c1c(C)cccc1C)=N/C(/C=N/c1c(C)cccc1C)OC.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate?
The InChIKey is HAERCCAKRKYDQM-SKXXRUHFSA-L. The full InChI is InChI=1S/C22H27N3O2.2ClH.Fe/c1-15-9-7-10-16(2)21(15)23-13-19(26-5)25-20(27-6)14-24-22-17(3)11-8-12-18(22)4;;;/h7-14,19H,1-6H3;2*1H;/q;;;+2/p-2/b23-13+,24-14+,25-20+;;;.
What are the key properties of dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate?
dichloroiron;methyl (1E)-2-(2,6-dimethylphenyl)imino-N-[2-(2,6-dimethylphenyl)imino-1-methoxyethyl]ethanimidate has a molecular weight of 492.23 g/mol, XLogP of 6.42, 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-methoxyethyl]ethanimidate is sourced from PubChem (CID 18718491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).