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

1-[4-(dimethylamino)piperidin-1-yl]-2-[[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-methylamino]ethanone
CID 144771309
1-[4-(dimethylamino)piperidin-1-yl]ethanone;propane
CID 143677842
1-[4-(dimethylamino)piperidin-1-yl]-4-(propan-2-ylamino)butan-1-one
CID 60849367
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
CID 54876750
1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,3-dione
CID 60950466
4-(dimethylamino)-N,N-dimethylpiperidine-1-carboxamide
CID 110470375
2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetic acid
CID 43586380
1-[3-(dimethylamino)pyrrolidin-1-yl]-2-[methyl(methylamino)amino]ethanone
CID 177006682
4-(dimethylamino)piperidine-1-carbonyl chloride;hydrochloride
CID 155821051
cyclopropyl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60763903
1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]butane-1,3-dione
CID 110183051
N-cyclopropyl-4-(dimethylamino)piperidine-1-carboxamide
CID 115580147

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).