iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide)

C30H54FeN6 — CID 54603514

IUPACiron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide)
SMILESC1CCC(C2CCCC[N-]2)[N-]C1.C1CCC(C2CCCC[N-]2)[N-]C1.C1CCC(C2CCCC[N-]2)[N-]C1.[Fe+6]
InChIInChI=1S/3C10H18N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*9-10H,1-8H2;/q3*-2;+6
InChIKeyZBEOQWFORDVSSD-UHFFFAOYSA-N
MW554.65 g/mol
LogP8.51
Rot. Bonds3

About iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide)

iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide) (PubChem CID 54603514) has the molecular formula C30H54FeN6 and a molecular weight of 554.65 g/mol. Its IUPAC name is iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide).

Molecular Properties

Compound Nameiron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide)
PubChem CID54603514
Molecular FormulaC30H54FeN6
Molecular Weight554.65 g/mol
Exact Mass554.38
IUPAC Nameiron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide)
SMILESC1CCC(C2CCCC[N-]2)[N-]C1.C1CCC(C2CCCC[N-]2)[N-]C1.C1CCC(C2CCCC[N-]2)[N-]C1.[Fe+6]
InChIInChI=1S/3C10H18N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*9-10H,1-8H2;/q3*-2;+6
InChIKeyZBEOQWFORDVSSD-UHFFFAOYSA-N
XLogP8.51
TPSA84.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide)?
The IUPAC name of iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide) (CID 54603514) is iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide).
What is the SMILES notation for iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide)?
The canonical SMILES for iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide) is C1CCC(C2CCCC[N-]2)[N-]C1.C1CCC(C2CCCC[N-]2)[N-]C1.C1CCC(C2CCCC[N-]2)[N-]C1.[Fe+6].
What is the InChIKey of iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide)?
The InChIKey is ZBEOQWFORDVSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H18N2.Fe/c3*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h3*9-10H,1-8H2;/q3*-2;+6.
What are the key properties of iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide)?
iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide) has a molecular weight of 554.65 g/mol, XLogP of 8.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iron(6+);tris(2-piperidin-1-id-2-ylpiperidin-1-ide) is sourced from PubChem (CID 54603514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).