1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride

C33H41Cl2FeN5O2 — CID 70013202

About 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride

1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride (PubChem CID 70013202) has the molecular formula C33H41Cl2FeN5O2 and a molecular weight of 666.48 g/mol. Its IUPAC name is 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride.

Molecular Properties

• Compound Name: 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride
• PubChem CID: 70013202
• Molecular Formula: C33H41Cl2FeN5O2
• Molecular Weight: 666.48 g/mol
• Exact Mass: 665.20
• IUPAC Name: 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride
• SMILES: CCCCCCOCn1c(-c2cccc(-c3nc4ccccc4n3COCCCCCC)n2)nc2ccccc21.[Cl-].[Cl-].[Fe+2]
• InChI: InChI=1S/C33H41N5O2.2ClH.Fe/c1-3-5-7-13-22-39-24-37-30-20-11-9-16-26(30)35-32(37)28-18-15-19-29(34-28)33-36-27-17-10-12-21-31(27)38(33)25-40-23-14-8-6-4-2;;;/h9-12,15-21H,3-8,13-14,22-25H2,1-2H3;2*1H;/q;;;+2/p-2
• InChIKey: DITGZWNOCACMCR-UHFFFAOYSA-L
• XLogP: 2.23
• TPSA: 66.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.48
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride?

The IUPAC name of 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride (CID 70013202) is 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride.

What is the SMILES notation for 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride?

The canonical SMILES for 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride is CCCCCCOCn1c(-c2cccc(-c3nc4ccccc4n3COCCCCCC)n2)nc2ccccc21.[Cl-].[Cl-].[Fe+2].

What is the InChIKey of 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride?

The InChIKey is DITGZWNOCACMCR-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H41N5O2.2ClH.Fe/c1-3-5-7-13-22-39-24-37-30-20-11-9-16-26(30)35-32(37)28-18-15-19-29(34-28)33-36-27-17-10-12-21-31(27)38(33)25-40-23-14-8-6-4-2;;;/h9-12,15-21H,3-8,13-14,22-25H2,1-2H3;2*1H;/q;;;+2/p-2.

What are the key properties of 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride?

1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride has a molecular weight of 666.48 g/mol, XLogP of 2.23, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(hexoxymethyl)-2-[6-[1-(hexoxymethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;iron(2+);dichloride is sourced from PubChem (CID 70013202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).