dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine

C21H25Cl2FeN5 — CID 149286039

IUPACdichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
SMILESCC(=Nn1c(C)ccc1C)c1cccc(C(C)=Nn2c(C)ccc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C21H25N5.2ClH.Fe/c1-14-10-11-15(2)25(14)23-18(5)20-8-7-9-21(22-20)19(6)24-26-16(3)12-13-17(26)4;;;/h7-13H,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyXTXJMDVKNPUODZ-UHFFFAOYSA-L
MW474.22 g/mol
LogP5.84
Rot. Bonds4

About dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine

dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (PubChem CID 149286039) has the molecular formula C21H25Cl2FeN5 and a molecular weight of 474.22 g/mol. Its IUPAC name is dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.

Molecular Properties

Compound Namedichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
PubChem CID149286039
Molecular FormulaC21H25Cl2FeN5
Molecular Weight474.22 g/mol
Exact Mass473.08
IUPAC Namedichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine
SMILESCC(=Nn1c(C)ccc1C)c1cccc(C(C)=Nn2c(C)ccc2C)n1.Cl[Fe]Cl
InChIInChI=1S/C21H25N5.2ClH.Fe/c1-14-10-11-15(2)25(14)23-18(5)20-8-7-9-21(22-20)19(6)24-26-16(3)12-13-17(26)4;;;/h7-13H,1-6H3;2*1H;/q;;;+2/p-2
InChIKeyXTXJMDVKNPUODZ-UHFFFAOYSA-L
XLogP5.84
TPSA47.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.22
LogP ≤ 55.84
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'}

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Frequently Asked Questions

What is the IUPAC name of dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The IUPAC name of dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine (CID 149286039) is dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine.
What is the SMILES notation for dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The canonical SMILES for dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is CC(=Nn1c(C)ccc1C)c1cccc(C(C)=Nn2c(C)ccc2C)n1.Cl[Fe]Cl.
What is the InChIKey of dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
The InChIKey is XTXJMDVKNPUODZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25N5.2ClH.Fe/c1-14-10-11-15(2)25(14)23-18(5)20-8-7-9-21(22-20)19(6)24-26-16(3)12-13-17(26)4;;;/h7-13H,1-6H3;2*1H;/q;;;+2/p-2.
What are the key properties of dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine?
dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine has a molecular weight of 474.22 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloroiron;N-(2,5-dimethylpyrrol-1-yl)-1-[6-[N-(2,5-dimethylpyrrol-1-yl)-C-methylcarbonimidoyl]-2-pyridinyl]ethanimine is sourced from PubChem (CID 149286039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).