dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate

C30H36Cu2N4O10 — CID 139204311

IUPACdicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCOC(=O)C(/C=N/Cc1ccccn1)=C(\C)[O-].CCOC(=O)C(/C=N/Cc1ccccn1)=C(\C)[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C13H16N2O3.2C2H4O2.2Cu/c2*1-3-18-13(17)12(10(2)16)9-14-8-11-6-4-5-7-15-11;2*1-2(3)4;;/h2*4-7,9,16H,3,8H2,1-2H3;2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*12-10+,14-9+;;;;
InChIKeyNIEOYRXLADCJGZ-FKZRSHBESA-J
MW739.73 g/mol
LogP-0.79
Rot. Bonds10

About dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate

dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate (PubChem CID 139204311) has the molecular formula C30H36Cu2N4O10 and a molecular weight of 739.73 g/mol. Its IUPAC name is dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate.

Molecular Properties

Compound Namedicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate
PubChem CID139204311
Molecular FormulaC30H36Cu2N4O10
Molecular Weight739.73 g/mol
Exact Mass738.10
IUPAC Namedicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CCOC(=O)C(/C=N/Cc1ccccn1)=C(\C)[O-].CCOC(=O)C(/C=N/Cc1ccccn1)=C(\C)[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C13H16N2O3.2C2H4O2.2Cu/c2*1-3-18-13(17)12(10(2)16)9-14-8-11-6-4-5-7-15-11;2*1-2(3)4;;/h2*4-7,9,16H,3,8H2,1-2H3;2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*12-10+,14-9+;;;;
InChIKeyNIEOYRXLADCJGZ-FKZRSHBESA-J
XLogP-0.79
TPSA229.48 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.73
LogP ≤ 5-0.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate?
The IUPAC name of dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate (CID 139204311) is dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate.
What is the SMILES notation for dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate?
The canonical SMILES for dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate is CC(=O)[O-].CC(=O)[O-].CCOC(=O)C(/C=N/Cc1ccccn1)=C(\C)[O-].CCOC(=O)C(/C=N/Cc1ccccn1)=C(\C)[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate?
The InChIKey is NIEOYRXLADCJGZ-FKZRSHBESA-J. The full InChI is InChI=1S/2C13H16N2O3.2C2H4O2.2Cu/c2*1-3-18-13(17)12(10(2)16)9-14-8-11-6-4-5-7-15-11;2*1-2(3)4;;/h2*4-7,9,16H,3,8H2,1-2H3;2*1H3,(H,3,4);;/q;;;;2*+2/p-4/b2*12-10+,14-9+;;;;.
What are the key properties of dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate?
dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate has a molecular weight of 739.73 g/mol, XLogP of -0.79, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis((E)-4-ethoxy-4-oxo-3-(pyridin-2-ylmethyliminomethyl)but-2-en-2-olate);diacetate is sourced from PubChem (CID 139204311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).