tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)

C27H45FeN3O9+3 — CID 161039809

IUPACtris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)
SMILESCC(=O)CC(=O)N1CCC(O)CC1.CC(=O)CC(=O)N1CCC(O)CC1.CC(=O)CC(=O)N1CCC(O)CC1.[Fe+3]
InChIInChI=1S/3C9H15NO3.Fe/c3*1-7(11)6-9(13)10-4-2-8(12)3-5-10;/h3*8,12H,2-6H2,1H3;/q;;;+3
InChIKeyUASSZIKDTYMUII-UHFFFAOYSA-N
MW611.51 g/mol
LogP-0.16
Rot. Bonds6

About tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)

tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+) (PubChem CID 161039809) has the molecular formula C27H45FeN3O9+3 and a molecular weight of 611.51 g/mol. Its IUPAC name is tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+).

Molecular Properties

Compound Nametris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)
PubChem CID161039809
Molecular FormulaC27H45FeN3O9+3
Molecular Weight611.51 g/mol
Exact Mass611.25
IUPAC Nametris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)
SMILESCC(=O)CC(=O)N1CCC(O)CC1.CC(=O)CC(=O)N1CCC(O)CC1.CC(=O)CC(=O)N1CCC(O)CC1.[Fe+3]
InChIInChI=1S/3C9H15NO3.Fe/c3*1-7(11)6-9(13)10-4-2-8(12)3-5-10;/h3*8,12H,2-6H2,1H3;/q;;;+3
InChIKeyUASSZIKDTYMUII-UHFFFAOYSA-N
XLogP-0.16
TPSA172.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.51
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)?
The IUPAC name of tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+) (CID 161039809) is tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+).
What is the SMILES notation for tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)?
The canonical SMILES for tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+) is CC(=O)CC(=O)N1CCC(O)CC1.CC(=O)CC(=O)N1CCC(O)CC1.CC(=O)CC(=O)N1CCC(O)CC1.[Fe+3].
What is the InChIKey of tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)?
The InChIKey is UASSZIKDTYMUII-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H15NO3.Fe/c3*1-7(11)6-9(13)10-4-2-8(12)3-5-10;/h3*8,12H,2-6H2,1H3;/q;;;+3.
What are the key properties of tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+)?
tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+) has a molecular weight of 611.51 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(4-hydroxypiperidin-1-yl)butane-1,3-dione);iron(3+) is sourced from PubChem (CID 161039809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).