tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron

C21H30FeN6O6 — CID 10815704

IUPACtris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron
SMILESNCCn1ccc(=O)c(O)c1.NCCn1ccc(=O)c(O)c1.NCCn1ccc(=O)c(O)c1.[Fe]
InChIInChI=1S/3C7H10N2O2.Fe/c3*8-2-4-9-3-1-6(10)7(11)5-9;/h3*1,3,5,11H,2,4,8H2;
InChIKeyXXCXETTVYNRRAL-UHFFFAOYSA-N
MW518.35 g/mol
LogP-1.46
Rot. Bonds6

About tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron

tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron (PubChem CID 10815704) has the molecular formula C21H30FeN6O6 and a molecular weight of 518.35 g/mol. Its IUPAC name is tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron.

Molecular Properties

Compound Nametris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron
PubChem CID10815704
Molecular FormulaC21H30FeN6O6
Molecular Weight518.35 g/mol
Exact Mass518.16
IUPAC Nametris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron
SMILESNCCn1ccc(=O)c(O)c1.NCCn1ccc(=O)c(O)c1.NCCn1ccc(=O)c(O)c1.[Fe]
InChIInChI=1S/3C7H10N2O2.Fe/c3*8-2-4-9-3-1-6(10)7(11)5-9;/h3*1,3,5,11H,2,4,8H2;
InChIKeyXXCXETTVYNRRAL-UHFFFAOYSA-N
XLogP-1.46
TPSA204.75 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500518.35
LogP ≤ 5-1.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron?
The IUPAC name of tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron (CID 10815704) is tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron.
What is the SMILES notation for tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron?
The canonical SMILES for tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron is NCCn1ccc(=O)c(O)c1.NCCn1ccc(=O)c(O)c1.NCCn1ccc(=O)c(O)c1.[Fe].
What is the InChIKey of tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron?
The InChIKey is XXCXETTVYNRRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H10N2O2.Fe/c3*8-2-4-9-3-1-6(10)7(11)5-9;/h3*1,3,5,11H,2,4,8H2;.
What are the key properties of tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron?
tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron has a molecular weight of 518.35 g/mol, XLogP of -1.46, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(2-aminoethyl)-3-hydroxypyridin-4-one);iron is sourced from PubChem (CID 10815704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).