2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate

C18H26Cl2FeN10O9 — CID 139130168

IUPAC2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate
SMILESC(=N/CCN(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1)\c1ncc[nH]1.O.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H24N10.2ClHO4.Fe.H2O/c1-2-23-16(22-1)13-19-7-10-28(11-8-20-14-17-24-3-4-25-17)12-9-21-15-18-26-5-6-27-18;2*2-1(3,4)5;;/h1-6,13-15H,7-12H2,(H,22,23)(H,24,25)(H,26,27);2*(H,2,3,4,5);;1H2/q;;;+2;/p-2/b19-13+,20-14+,21-15+;;;;
InChIKeyZSTNFFDLHWMGDM-CXQZPGQUSA-L
MW653.22 g/mol
LogP-9.52
Rot. Bonds12

About 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate

2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate (PubChem CID 139130168) has the molecular formula C18H26Cl2FeN10O9 and a molecular weight of 653.22 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate
PubChem CID139130168
Molecular FormulaC18H26Cl2FeN10O9
Molecular Weight653.22 g/mol
Exact Mass652.06
IUPAC Name2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate
SMILESC(=N/CCN(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1)\c1ncc[nH]1.O.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H24N10.2ClHO4.Fe.H2O/c1-2-23-16(22-1)13-19-7-10-28(11-8-20-14-17-24-3-4-25-17)12-9-21-15-18-26-5-6-27-18;2*2-1(3,4)5;;/h1-6,13-15H,7-12H2,(H,22,23)(H,24,25)(H,26,27);2*(H,2,3,4,5);;1H2/q;;;+2;/p-2/b19-13+,20-14+,21-15+;;;;
InChIKeyZSTNFFDLHWMGDM-CXQZPGQUSA-L
XLogP-9.52
TPSA342.34 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.22
LogP ≤ 5-9.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate?
The IUPAC name of 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate (CID 139130168) is 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate.
What is the SMILES notation for 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate?
The canonical SMILES for 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate is C(=N/CCN(CC/N=C/c1ncc[nH]1)CC/N=C/c1ncc[nH]1)\c1ncc[nH]1.O.[Fe+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate?
The InChIKey is ZSTNFFDLHWMGDM-CXQZPGQUSA-L. The full InChI is InChI=1S/C18H24N10.2ClHO4.Fe.H2O/c1-2-23-16(22-1)13-19-7-10-28(11-8-20-14-17-24-3-4-25-17)12-9-21-15-18-26-5-6-27-18;2*2-1(3,4)5;;/h1-6,13-15H,7-12H2,(H,22,23)(H,24,25)(H,26,27);2*(H,2,3,4,5);;1H2/q;;;+2;/p-2/b19-13+,20-14+,21-15+;;;;.
What are the key properties of 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate?
2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate has a molecular weight of 653.22 g/mol, XLogP of -9.52, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylmethylideneamino)-N,N-bis[2-(1H-imidazol-2-ylmethylideneamino)ethyl]ethanamine;iron(2+);diperchlorate;hydrate is sourced from PubChem (CID 139130168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).