tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron

C24H39FeN3O12 — CID 158340454

IUPACtris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron
SMILESCC(O)=CC(=O)C(=O)N(C)CCO.CC(O)=CC(=O)C(=O)N(C)CCO.CC(O)=CC(=O)C(=O)N(C)CCO.[Fe]
InChIInChI=1S/3C8H13NO4.Fe/c3*1-6(11)5-7(12)8(13)9(2)3-4-10;/h3*5,10-11H,3-4H2,1-2H3;
InChIKeyVGIBUICHYAYCPI-UHFFFAOYSA-N
MW617.43 g/mol
LogP-1.60
Rot. Bonds12

About tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron

tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron (PubChem CID 158340454) has the molecular formula C24H39FeN3O12 and a molecular weight of 617.43 g/mol. Its IUPAC name is tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron.

Molecular Properties

Compound Nametris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron
PubChem CID158340454
Molecular FormulaC24H39FeN3O12
Molecular Weight617.43 g/mol
Exact Mass617.19
IUPAC Nametris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron
SMILESCC(O)=CC(=O)C(=O)N(C)CCO.CC(O)=CC(=O)C(=O)N(C)CCO.CC(O)=CC(=O)C(=O)N(C)CCO.[Fe]
InChIInChI=1S/3C8H13NO4.Fe/c3*1-6(11)5-7(12)8(13)9(2)3-4-10;/h3*5,10-11H,3-4H2,1-2H3;
InChIKeyVGIBUICHYAYCPI-UHFFFAOYSA-N
XLogP-1.60
TPSA233.52 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.43
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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3-hydroxy-N-methyl-N-(2-nitrosoethyl)but-2-enamide
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ethane;2-[2-hydroxyethyl(methyl)amino]acetic acid
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copper;bis(2-[2-hydroxyethyl(methyl)amino]acetic acid)
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2-hydrazinyl-N-(2-hydroxyethyl)-N-methyl-2-oxoacetamide
CID 60961852
ethanol;tris(4-hydroxypent-3-en-2-one);titanium
CID 176729441
ethanol;4-hydroxypent-3-en-2-one;tantalum
CID 155886326
N-(2-hydroxyethyl)-N-methyl-3-oxobutanamide
CID 15211329
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 169191994
pentakis((Z)-4-hydroxypent-3-en-2-one);(E)-4-hydroxypent-3-en-2-one;iron
CID 176885193

Frequently Asked Questions

What is the IUPAC name of tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron?
The IUPAC name of tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron (CID 158340454) is tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron.
What is the SMILES notation for tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron?
The canonical SMILES for tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron is CC(O)=CC(=O)C(=O)N(C)CCO.CC(O)=CC(=O)C(=O)N(C)CCO.CC(O)=CC(=O)C(=O)N(C)CCO.[Fe].
What is the InChIKey of tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron?
The InChIKey is VGIBUICHYAYCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H13NO4.Fe/c3*1-6(11)5-7(12)8(13)9(2)3-4-10;/h3*5,10-11H,3-4H2,1-2H3;.
What are the key properties of tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron?
tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron has a molecular weight of 617.43 g/mol, XLogP of -1.60, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxy-N-(2-hydroxyethyl)-N-methyl-2-oxopent-3-enamide);iron is sourced from PubChem (CID 158340454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).