iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)

C30H51FeN6O9 — CID 53467778

IUPACiron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)
SMILESCC(=O)CC(=O)N1CCN(CC[O-])CC1.CC(=O)CC(=O)N1CCN(CC[O-])CC1.CC(=O)CC(=O)N1CCN(CC[O-])CC1.[Fe+3]
InChIInChI=1S/3C10H17N2O3.Fe/c3*1-9(14)8-10(15)12-4-2-11(3-5-12)6-7-13;/h3*2-8H2,1H3;/q3*-1;+3
InChIKeyXTKAFLZTIWJBEM-UHFFFAOYSA-N
MW695.62 g/mol
LogP-4.59
Rot. Bonds12

About iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)

iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate) (PubChem CID 53467778) has the molecular formula C30H51FeN6O9 and a molecular weight of 695.62 g/mol. Its IUPAC name is iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate).

Molecular Properties

Compound Nameiron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)
PubChem CID53467778
Molecular FormulaC30H51FeN6O9
Molecular Weight695.62 g/mol
Exact Mass695.31
IUPAC Nameiron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)
SMILESCC(=O)CC(=O)N1CCN(CC[O-])CC1.CC(=O)CC(=O)N1CCN(CC[O-])CC1.CC(=O)CC(=O)N1CCN(CC[O-])CC1.[Fe+3]
InChIInChI=1S/3C10H17N2O3.Fe/c3*1-9(14)8-10(15)12-4-2-11(3-5-12)6-7-13;/h3*2-8H2,1H3;/q3*-1;+3
InChIKeyXTKAFLZTIWJBEM-UHFFFAOYSA-N
XLogP-4.59
TPSA191.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.62
LogP ≤ 5-4.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)?
The IUPAC name of iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate) (CID 53467778) is iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate).
What is the SMILES notation for iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)?
The canonical SMILES for iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate) is CC(=O)CC(=O)N1CCN(CC[O-])CC1.CC(=O)CC(=O)N1CCN(CC[O-])CC1.CC(=O)CC(=O)N1CCN(CC[O-])CC1.[Fe+3].
What is the InChIKey of iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)?
The InChIKey is XTKAFLZTIWJBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H17N2O3.Fe/c3*1-9(14)8-10(15)12-4-2-11(3-5-12)6-7-13;/h3*2-8H2,1H3;/q3*-1;+3.
What are the key properties of iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)?
iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate) has a molecular weight of 695.62 g/mol, XLogP of -4.59, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate) is sourced from PubChem (CID 53467778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).