iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)

C27H45FeN3O6+3 — CID 159934136

IUPACiron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)
SMILESCC(=O)CC(=O)N1CCCCC1.CC(=O)CC(=O)N1CCCCC1.CC(=O)CC(=O)N1CCCCC1.[Fe+3]
InChIInChI=1S/3C9H15NO2.Fe/c3*1-8(11)7-9(12)10-5-3-2-4-6-10;/h3*2-7H2,1H3;/q;;;+3
InChIKeyOAACYAXOSMQDAW-UHFFFAOYSA-N
MW563.52 g/mol
LogP2.93
Rot. Bonds6

About iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)

iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione) (PubChem CID 159934136) has the molecular formula C27H45FeN3O6+3 and a molecular weight of 563.52 g/mol. Its IUPAC name is iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione).

Molecular Properties

Compound Nameiron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)
PubChem CID159934136
Molecular FormulaC27H45FeN3O6+3
Molecular Weight563.52 g/mol
Exact Mass563.26
IUPAC Nameiron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)
SMILESCC(=O)CC(=O)N1CCCCC1.CC(=O)CC(=O)N1CCCCC1.CC(=O)CC(=O)N1CCCCC1.[Fe+3]
InChIInChI=1S/3C9H15NO2.Fe/c3*1-8(11)7-9(12)10-5-3-2-4-6-10;/h3*2-7H2,1H3;/q;;;+3
InChIKeyOAACYAXOSMQDAW-UHFFFAOYSA-N
XLogP2.93
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)
CID 53467781
Tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+)
CID 53467994
1-Butylpiperidin-2-one;1-pentylpiperidin-4-one
CID 68825860
Iron(3+);tris(3-oxo-2-(piperidine-1-carbonyl)butanenitrile)
CID 160335723
Tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)
CID 161039809
CID 161099198
CID 161099198
Methane;tris(1-piperidin-1-ylethanone)
CID 161745163
Iron;tris(3-oxo-2-(piperidine-1-carbonyl)butanenitrile)
CID 173506909
Tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron
CID 173506910
Iron;tris(1-piperidin-1-ylbutane-1,3-dione)
CID 173506927

Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)?
The IUPAC name of iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione) (CID 159934136) is iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione).
What is the SMILES notation for iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)?
The canonical SMILES for iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione) is CC(=O)CC(=O)N1CCCCC1.CC(=O)CC(=O)N1CCCCC1.CC(=O)CC(=O)N1CCCCC1.[Fe+3].
What is the InChIKey of iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)?
The InChIKey is OAACYAXOSMQDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H15NO2.Fe/c3*1-8(11)7-9(12)10-5-3-2-4-6-10;/h3*2-7H2,1H3;/q;;;+3.
What are the key properties of iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)?
iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione) has a molecular weight of 563.52 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione) is sourced from PubChem (CID 159934136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).