iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride

C22H20ClFeN8+2 — CID 54601708

IUPACiron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride
SMILESC(=N/Nc1ccccn1)\c1ccccn1.C(=N/Nc1ccccn1)\c1ccccn1.[Cl-].[Fe+3]
InChIInChI=1S/2C11H10N4.ClH.Fe/c2*1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11;;/h2*1-9H,(H,13,15);1H;/q;;;+3/p-1/b2*14-9+;;
InChIKeyIKCRFJIGPQZRNT-YOMCRPSHSA-M
MW487.76 g/mol
LogP0.85
Rot. Bonds6

About iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride

iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride (PubChem CID 54601708) has the molecular formula C22H20ClFeN8+2 and a molecular weight of 487.76 g/mol. Its IUPAC name is iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride.

Molecular Properties

Compound Nameiron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride
PubChem CID54601708
Molecular FormulaC22H20ClFeN8+2
Molecular Weight487.76 g/mol
Exact Mass487.08
IUPAC Nameiron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride
SMILESC(=N/Nc1ccccn1)\c1ccccn1.C(=N/Nc1ccccn1)\c1ccccn1.[Cl-].[Fe+3]
InChIInChI=1S/2C11H10N4.ClH.Fe/c2*1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11;;/h2*1-9H,(H,13,15);1H;/q;;;+3/p-1/b2*14-9+;;
InChIKeyIKCRFJIGPQZRNT-YOMCRPSHSA-M
XLogP0.85
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.76
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride?
The IUPAC name of iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride (CID 54601708) is iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride.
What is the SMILES notation for iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride?
The canonical SMILES for iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride is C(=N/Nc1ccccn1)\c1ccccn1.C(=N/Nc1ccccn1)\c1ccccn1.[Cl-].[Fe+3].
What is the InChIKey of iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride?
The InChIKey is IKCRFJIGPQZRNT-YOMCRPSHSA-M. The full InChI is InChI=1S/2C11H10N4.ClH.Fe/c2*1-3-7-12-10(5-1)9-14-15-11-6-2-4-8-13-11;;/h2*1-9H,(H,13,15);1H;/q;;;+3/p-1/b2*14-9+;;.
What are the key properties of iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride?
iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride has a molecular weight of 487.76 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);bis(N-[(E)-pyridin-2-ylmethylideneamino]pyridin-2-amine);chloride is sourced from PubChem (CID 54601708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).