iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate

C19H31Cl3FeN10O14 — CID 139074162

About iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate

iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate (PubChem CID 139074162) has the molecular formula C19H31Cl3FeN10O14 and a molecular weight of 785.72 g/mol. Its IUPAC name is iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate.

Molecular Properties

• Compound Name: iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate
• PubChem CID: 139074162
• Molecular Formula: C19H31Cl3FeN10O14
• Molecular Weight: 785.72 g/mol
• Exact Mass: 784.04
• IUPAC Name: iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate
• SMILES: C[N+](CC/N=C/c1ncc[nH]1)(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1.O.O.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C19H27N10.3ClHO4.Fe.2H2O/c1-29(11-8-20-14-17-23-2-3-24-17,12-9-21-15-18-25-4-5-26-18)13-10-22-16-19-27-6-7-28-19;3*2-1(3,4)5;;;/h2-7,14-16H,8-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);3*(H,2,3,4,5);;2*1H2/q+1;;;;+2;;/p-3/b20-14+,21-15+,22-16+
• InChIKey: KNBXBLMPSOKANL-UBGJAYDVSA-K
• XLogP: -14.96
• TPSA: 462.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.72
LogP ≤ 5	-14.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate?

The IUPAC name of iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate (CID 139074162) is iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate.

What is the SMILES notation for iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate?

The canonical SMILES for iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate is C[N+](CC/N=C/c1ncc[nH]1)(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1.O.O.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate?

The InChIKey is KNBXBLMPSOKANL-UBGJAYDVSA-K. The full InChI is InChI=1S/C19H27N10.3ClHO4.Fe.2H2O/c1-29(11-8-20-14-17-23-2-3-24-17,12-9-21-15-18-25-4-5-26-18)13-10-22-16-19-27-6-7-28-19;3*2-1(3,4)5;;;/h2-7,14-16H,8-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);3*(H,2,3,4,5);;2*1H2/q+1;;;;+2;;/p-3/b20-14+,21-15+,22-16+;;;;;;.

What are the key properties of iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate?

iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate has a molecular weight of 785.72 g/mol, XLogP of -14.96, 12 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for iron(2+);tris[2-(1H-imidazol-2-ylmethylideneamino)ethyl]-methylazanium;triperchlorate;dihydrate is sourced from PubChem (CID 139074162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).