copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate

C13H17BrCuN2O4 — CID 56849889

IUPACcopper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate
SMILESCC(=O)[O-].[Cu+2].[O-]c1ccc(Br)cc1/C=N/CCNCCO
InChIInChI=1S/C11H15BrN2O2.C2H4O2.Cu/c12-10-1-2-11(16)9(7-10)8-14-4-3-13-5-6-15;1-2(3)4;/h1-2,7-8,13,15-16H,3-6H2;1H3,(H,3,4);/q;;+2/p-2/b14-8+;;
InChIKeyXIRFICJWTFCAGL-JPMXUBAOSA-L
MW408.74 g/mol
LogP-0.72
Rot. Bonds6

About copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate

copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate (PubChem CID 56849889) has the molecular formula C13H17BrCuN2O4 and a molecular weight of 408.74 g/mol. Its IUPAC name is copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate.

Molecular Properties

Compound Namecopper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate
PubChem CID56849889
Molecular FormulaC13H17BrCuN2O4
Molecular Weight408.74 g/mol
Exact Mass406.97
IUPAC Namecopper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate
SMILESCC(=O)[O-].[Cu+2].[O-]c1ccc(Br)cc1/C=N/CCNCCO
InChIInChI=1S/C11H15BrN2O2.C2H4O2.Cu/c12-10-1-2-11(16)9(7-10)8-14-4-3-13-5-6-15;1-2(3)4;/h1-2,7-8,13,15-16H,3-6H2;1H3,(H,3,4);/q;;+2/p-2/b14-8+;;
InChIKeyXIRFICJWTFCAGL-JPMXUBAOSA-L
XLogP-0.72
TPSA107.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.74
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate?
The IUPAC name of copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate (CID 56849889) is copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate.
What is the SMILES notation for copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate?
The canonical SMILES for copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate is CC(=O)[O-].[Cu+2].[O-]c1ccc(Br)cc1/C=N/CCNCCO.
What is the InChIKey of copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate?
The InChIKey is XIRFICJWTFCAGL-JPMXUBAOSA-L. The full InChI is InChI=1S/C11H15BrN2O2.C2H4O2.Cu/c12-10-1-2-11(16)9(7-10)8-14-4-3-13-5-6-15;1-2(3)4;/h1-2,7-8,13,15-16H,3-6H2;1H3,(H,3,4);/q;;+2/p-2/b14-8+;;.
What are the key properties of copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate?
copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate has a molecular weight of 408.74 g/mol, XLogP of -0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate is sourced from PubChem (CID 56849889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).