tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)

C33H60FeN6O6+3 — CID 53467781

IUPACtris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)
SMILESCC(=O)CC(=O)N1CCC(N(C)C)CC1.CC(=O)CC(=O)N1CCC(N(C)C)CC1.CC(=O)CC(=O)N1CCC(N(C)C)CC1.[Fe+3]
InChIInChI=1S/3C11H20N2O2.Fe/c3*1-9(14)8-11(15)13-6-4-10(5-7-13)12(2)3;/h3*10H,4-8H2,1-3H3;/q;;;+3
InChIKeyPBZSTSXDMBCYAD-UHFFFAOYSA-N
MW692.72 g/mol
LogP1.55
Rot. Bonds9

About tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)

tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+) (PubChem CID 53467781) has the molecular formula C33H60FeN6O6+3 and a molecular weight of 692.72 g/mol. Its IUPAC name is tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+).

Molecular Properties

Compound Nametris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)
PubChem CID53467781
Molecular FormulaC33H60FeN6O6+3
Molecular Weight692.72 g/mol
Exact Mass692.39
IUPAC Nametris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)
SMILESCC(=O)CC(=O)N1CCC(N(C)C)CC1.CC(=O)CC(=O)N1CCC(N(C)C)CC1.CC(=O)CC(=O)N1CCC(N(C)C)CC1.[Fe+3]
InChIInChI=1S/3C11H20N2O2.Fe/c3*1-9(14)8-11(15)13-6-4-10(5-7-13)12(2)3;/h3*10H,4-8H2,1-3H3;/q;;;+3
InChIKeyPBZSTSXDMBCYAD-UHFFFAOYSA-N
XLogP1.55
TPSA121.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.72
LogP ≤ 51.55
H-Bond Donors ≤ 50
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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Related Compounds

Tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+)
CID 53467994
1-[3-Oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]piperidin-4-one
CID 91536514
Iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)
CID 159934136
Iron;tris(1-piperidin-1-ylbutane-1,3-dione)
CID 173506927
3-[3-Methyl-4-(3-oxo-3-piperidin-1-ylpropyl)piperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 78860768

Frequently Asked Questions

What is the IUPAC name of tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)?
The IUPAC name of tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+) (CID 53467781) is tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+).
What is the SMILES notation for tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)?
The canonical SMILES for tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+) is CC(=O)CC(=O)N1CCC(N(C)C)CC1.CC(=O)CC(=O)N1CCC(N(C)C)CC1.CC(=O)CC(=O)N1CCC(N(C)C)CC1.[Fe+3].
What is the InChIKey of tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)?
The InChIKey is PBZSTSXDMBCYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H20N2O2.Fe/c3*1-9(14)8-11(15)13-6-4-10(5-7-13)12(2)3;/h3*10H,4-8H2,1-3H3;/q;;;+3.
What are the key properties of tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)?
tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+) has a molecular weight of 692.72 g/mol, XLogP of 1.55, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+) is sourced from PubChem (CID 53467781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).