tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron

C30H45FeN3O6 — CID 10531560

IUPACtris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron
SMILESCCCCn1ccc(=O)c(O)c1C.CCCCn1ccc(=O)c(O)c1C.CCCCn1ccc(=O)c(O)c1C.[Fe]
InChIInChI=1S/3C10H15NO2.Fe/c3*1-3-4-6-11-7-5-9(12)10(13)8(11)2;/h3*5,7,13H,3-4,6H2,1-2H3;
InChIKeyVHQQUGYRKHXAFN-UHFFFAOYSA-N
MW599.55 g/mol
LogP4.98
Rot. Bonds9

About tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron

tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron (PubChem CID 10531560) has the molecular formula C30H45FeN3O6 and a molecular weight of 599.55 g/mol. Its IUPAC name is tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron.

Molecular Properties

Compound Nametris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron
PubChem CID10531560
Molecular FormulaC30H45FeN3O6
Molecular Weight599.55 g/mol
Exact Mass599.27
IUPAC Nametris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron
SMILESCCCCn1ccc(=O)c(O)c1C.CCCCn1ccc(=O)c(O)c1C.CCCCn1ccc(=O)c(O)c1C.[Fe]
InChIInChI=1S/3C10H15NO2.Fe/c3*1-3-4-6-11-7-5-9(12)10(13)8(11)2;/h3*5,7,13H,3-4,6H2,1-2H3;
InChIKeyVHQQUGYRKHXAFN-UHFFFAOYSA-N
XLogP4.98
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.55
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-decyl-3-hydroxy-2-methylpyridin-4-one
CID 14956309
3-hydroxy-2-methyl-1-propylpyridin-4-one;iron;hydrochloride
CID 67948190
3-hydroxy-1-[8-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)octyl]-2-methylpyridin-4-one
CID 19821577
1-(3-aminopropyl)-3-hydroxy-2-methylpyridin-4-one
CID 11600788
1-[4-(dimethylamino)butyl]-3-hydroxy-2-methylpyridin-4-one
CID 82212099
bis(1-ethyl-3-hydroxy-2-methylpyridin-4-one);oxovanadium
CID 10883182
4-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)-N-methylbutanamide
CID 10609176
2-amino-6-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)hexanoic acid
CID 25205018
1-(5-amino-7-hydroxy-6-oxoheptyl)-3-hydroxy-2-methylpyridin-4-one
CID 91098436
N-ethyl-3-(3-hydroxy-2-methyl-4-oxo-1-pyridinyl)propanamide
CID 14956315
3-hydroxy-2-methyl-1-(2-piperidin-1-ylethyl)pyridin-4-one
CID 10267310
3-[bis[(1-butyl-2-methyl-4-oxo-3-pyridinyl)oxy]indiganyloxy]-1-butyl-2-methylpyridin-4-one
CID 16687179

Frequently Asked Questions

What is the IUPAC name of tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron?
The IUPAC name of tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron (CID 10531560) is tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron.
What is the SMILES notation for tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron?
The canonical SMILES for tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron is CCCCn1ccc(=O)c(O)c1C.CCCCn1ccc(=O)c(O)c1C.CCCCn1ccc(=O)c(O)c1C.[Fe].
What is the InChIKey of tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron?
The InChIKey is VHQQUGYRKHXAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H15NO2.Fe/c3*1-3-4-6-11-7-5-9(12)10(13)8(11)2;/h3*5,7,13H,3-4,6H2,1-2H3;.
What are the key properties of tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron?
tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron has a molecular weight of 599.55 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-butyl-3-hydroxy-2-methylpyridin-4-one);iron is sourced from PubChem (CID 10531560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).