tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron

C21H36FeN6O9 — CID 152932850

IUPACtris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron
SMILESCNC(=O)C=C(O)C(=O)N(C)C.CNC(=O)C=C(O)C(=O)N(C)C.CNC(=O)C=C(O)C(=O)N(C)C.[Fe]
InChIInChI=1S/3C7H12N2O3.Fe/c3*1-8-6(11)4-5(10)7(12)9(2)3;/h3*4,10H,1-3H3,(H,8,11);
InChIKeyGZANMEVHAGHLAS-UHFFFAOYSA-N
MW572.40 g/mol
LogP-2.21
Rot. Bonds6

About tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron

tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron (PubChem CID 152932850) has the molecular formula C21H36FeN6O9 and a molecular weight of 572.40 g/mol. Its IUPAC name is tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron.

Molecular Properties

Compound Nametris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron
PubChem CID152932850
Molecular FormulaC21H36FeN6O9
Molecular Weight572.40 g/mol
Exact Mass572.19
IUPAC Nametris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron
SMILESCNC(=O)C=C(O)C(=O)N(C)C.CNC(=O)C=C(O)C(=O)N(C)C.CNC(=O)C=C(O)C(=O)N(C)C.[Fe]
InChIInChI=1S/3C7H12N2O3.Fe/c3*1-8-6(11)4-5(10)7(12)9(2)3;/h3*4,10H,1-3H3,(H,8,11);
InChIKeyGZANMEVHAGHLAS-UHFFFAOYSA-N
XLogP-2.21
TPSA208.92 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.40
LogP ≤ 5-2.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron?
The IUPAC name of tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron (CID 152932850) is tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron.
What is the SMILES notation for tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron?
The canonical SMILES for tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron is CNC(=O)C=C(O)C(=O)N(C)C.CNC(=O)C=C(O)C(=O)N(C)C.CNC(=O)C=C(O)C(=O)N(C)C.[Fe].
What is the InChIKey of tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron?
The InChIKey is GZANMEVHAGHLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H12N2O3.Fe/c3*1-8-6(11)4-5(10)7(12)9(2)3;/h3*4,10H,1-3H3,(H,8,11);.
What are the key properties of tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron?
tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron has a molecular weight of 572.40 g/mol, XLogP of -2.21, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxy-N,N,N'-trimethylbut-2-enediamide);iron is sourced from PubChem (CID 152932850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).