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

C30H48FeN6O9+3 — CID 53467994

IUPACtris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+)
SMILESCC(=O)CC(=O)N1CCN(C(C)=O)CC1.CC(=O)CC(=O)N1CCN(C(C)=O)CC1.CC(=O)CC(=O)N1CCN(C(C)=O)CC1.[Fe+3]
InChIInChI=1S/3C10H16N2O3.Fe/c3*1-8(13)7-10(15)12-5-3-11(4-6-12)9(2)14;/h3*3-7H2,1-2H3;/q;;;+3
InChIKeyYFUJXDDYHULQCE-UHFFFAOYSA-N
MW692.59 g/mol
LogP-1.03
Rot. Bonds6

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

tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+) (PubChem CID 53467994) has the molecular formula C30H48FeN6O9+3 and a molecular weight of 692.59 g/mol. Its IUPAC name is tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+).

Molecular Properties

Compound Nametris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+)
PubChem CID53467994
Molecular FormulaC30H48FeN6O9+3
Molecular Weight692.59 g/mol
Exact Mass692.28
IUPAC Nametris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+)
SMILESCC(=O)CC(=O)N1CCN(C(C)=O)CC1.CC(=O)CC(=O)N1CCN(C(C)=O)CC1.CC(=O)CC(=O)N1CCN(C(C)=O)CC1.[Fe+3]
InChIInChI=1S/3C10H16N2O3.Fe/c3*1-8(13)7-10(15)12-5-3-11(4-6-12)9(2)14;/h3*3-7H2,1-2H3;/q;;;+3
InChIKeyYFUJXDDYHULQCE-UHFFFAOYSA-N
XLogP-1.03
TPSA173.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.59
LogP ≤ 5-1.03
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-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)
CID 53467781
Iron(3+);tris(1-piperidin-1-ylbutane-1,3-dione)
CID 159934136
Hex-3-yne;1-[4-(3-oxobutanoyl)piperazin-1-yl]butane-1,3-dione;1-(4-propanoylpiperazin-1-yl)butane-1,3-dione
CID 164983359
Iron;tris(1-piperidin-1-ylbutane-1,3-dione)
CID 173506927
Iron(3+);tris(2-[4-(3-oxobutanoyl)piperazin-1-yl]ethanolate)
CID 53467778

Frequently Asked Questions

What is the IUPAC name of tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+)?
The IUPAC name of tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+) (CID 53467994) is tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+).
What is the SMILES notation for tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+)?
The canonical SMILES for tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+) is CC(=O)CC(=O)N1CCN(C(C)=O)CC1.CC(=O)CC(=O)N1CCN(C(C)=O)CC1.CC(=O)CC(=O)N1CCN(C(C)=O)CC1.[Fe+3].
What is the InChIKey of tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+)?
The InChIKey is YFUJXDDYHULQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H16N2O3.Fe/c3*1-8(13)7-10(15)12-5-3-11(4-6-12)9(2)14;/h3*3-7H2,1-2H3;/q;;;+3.
What are the key properties of tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+)?
tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+) has a molecular weight of 692.59 g/mol, XLogP of -1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(4-acetylpiperazin-1-yl)butane-1,3-dione);iron(3+) is sourced from PubChem (CID 53467994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).