dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine

C21H25Cl2FeN3 — CID 18718489

IUPACdichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine
SMILESCC(/C=N\C/C=N/c1c(C)cccc1C)=N\c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C21H25N3.2ClH.Fe/c1-15-8-6-9-16(2)20(15)23-13-12-22-14-19(5)24-21-17(3)10-7-11-18(21)4;;;/h6-11,13-14H,12H2,1-5H3;2*1H;/q;;;+2/p-2/b22-14-,23-13+,24-19+;;;
InChIKeyHLGJIWWAOUQWAA-KURWYNOASA-L
MW446.20 g/mol
LogP6.86
Rot. Bonds5

About dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine

dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine (PubChem CID 18718489) has the molecular formula C21H25Cl2FeN3 and a molecular weight of 446.20 g/mol. Its IUPAC name is dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine.

Molecular Properties

Compound Namedichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine
PubChem CID18718489
Molecular FormulaC21H25Cl2FeN3
Molecular Weight446.20 g/mol
Exact Mass445.08
IUPAC Namedichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine
SMILESCC(/C=N\C/C=N/c1c(C)cccc1C)=N\c1c(C)cccc1C.Cl[Fe]Cl
InChIInChI=1S/C21H25N3.2ClH.Fe/c1-15-8-6-9-16(2)20(15)23-13-12-22-14-19(5)24-21-17(3)10-7-11-18(21)4;;;/h6-11,13-14H,12H2,1-5H3;2*1H;/q;;;+2/p-2/b22-14-,23-13+,24-19+;;;
InChIKeyHLGJIWWAOUQWAA-KURWYNOASA-L
XLogP6.86
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.20
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(2,6-dimethylphenyl)ethanimine
CID 101094271
dichloroiron;N-(2,6-dimethylphenyl)-1-[5-[(2,6-dimethylphenyl)iminomethyl]thiophen-2-yl]methanimine
CID 20701898
N-(2,6-dimethylphenyl)ethanimidoyl chloride
CID 14927956
N-(2,6-dimethylphenyl)ethanimine
CID 10993945
acetylene;N-(2,6-dimethylphenyl)ethanimine
CID 142169551
1-N,4-N-bis[4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]benzene-1,4-diamine
CID 139160848
N,N'-bis(2,6-dimethylphenyl)ethane-1,2-diimine;carbanide;nickel
CID 59881388
N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine;trichlorochromium
CID 72644654
chromium;N-(2,6-dimethylphenyl)-1-[6-[N-(2,6-dimethylphenyl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
CID 175164835
dichloroiron;1-[6-[C-methyl-N-(2-methylnaphthalen-1-yl)carbonimidoyl]-2-pyridinyl]-N-(2-methylnaphthalen-1-yl)ethanimine
CID 58667103
(Z)-3-(2,6-dimethylphenyl)imino-1-(2,4,6-triphenylphenyl)but-1-en-1-ol;trichlorotungsten
CID 135997415
2-(2,6-dimethylphenyl)guanidine chloride
CID 20543534

Frequently Asked Questions

What is the IUPAC name of dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine?
The IUPAC name of dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine (CID 18718489) is dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine.
What is the SMILES notation for dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine?
The canonical SMILES for dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine is CC(/C=N\C/C=N/c1c(C)cccc1C)=N\c1c(C)cccc1C.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine?
The InChIKey is HLGJIWWAOUQWAA-KURWYNOASA-L. The full InChI is InChI=1S/C21H25N3.2ClH.Fe/c1-15-8-6-9-16(2)20(15)23-13-12-22-14-19(5)24-21-17(3)10-7-11-18(21)4;;;/h6-11,13-14H,12H2,1-5H3;2*1H;/q;;;+2/p-2/b22-14-,23-13+,24-19+;;;.
What are the key properties of dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine?
dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine has a molecular weight of 446.20 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;2-N-(2,6-dimethylphenyl)-1-N-[2-(2,6-dimethylphenyl)iminoethyl]propane-1,2-diimine is sourced from PubChem (CID 18718489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).