oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate)

C20H33CuN4O5-3 — CID 50921929

IUPACoxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate)
SMILESCC1=CC[N-]CC1.CC1CC[N-]CC1.O=C1CCC([O-])=N1.O=C1CCC([O-])=N1.[Cu].[OH3+]
InChIInChI=1S/C6H12N.C6H10N.2C4H5NO2.Cu.H2O/c2*1-6-2-4-7-5-3-6;2*6-3-1-2-4(7)5-3;;/h6H,2-5H2,1H3;2H,3-5H2,1H3;2*1-2H2,(H,5,6,7);;1H2/q2*-1;;;;/p-1
InChIKeyFPAUBUVRHYFUGA-UHFFFAOYSA-M
MW473.05 g/mol
LogP0.71
Rot. Bonds

About oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate)

oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate) (PubChem CID 50921929) has the molecular formula C20H33CuN4O5-3 and a molecular weight of 473.05 g/mol. Its IUPAC name is oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate).

Molecular Properties

Compound Nameoxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate)
PubChem CID50921929
Molecular FormulaC20H33CuN4O5-3
Molecular Weight473.05 g/mol
Exact Mass472.18
IUPAC Nameoxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate)
SMILESCC1=CC[N-]CC1.CC1CC[N-]CC1.O=C1CCC([O-])=N1.O=C1CCC([O-])=N1.[Cu].[OH3+]
InChIInChI=1S/C6H12N.C6H10N.2C4H5NO2.Cu.H2O/c2*1-6-2-4-7-5-3-6;2*6-3-1-2-4(7)5-3;;/h6H,2-5H2,1H3;2H,3-5H2,1H3;2*1-2H2,(H,5,6,7);;1H2/q2*-1;;;;/p-1
InChIKeyFPAUBUVRHYFUGA-UHFFFAOYSA-M
XLogP0.71
TPSA166.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.05
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate)?
The IUPAC name of oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate) (CID 50921929) is oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate).
What is the SMILES notation for oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate)?
The canonical SMILES for oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate) is CC1=CC[N-]CC1.CC1CC[N-]CC1.O=C1CCC([O-])=N1.O=C1CCC([O-])=N1.[Cu].[OH3+].
What is the InChIKey of oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate)?
The InChIKey is FPAUBUVRHYFUGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H12N.C6H10N.2C4H5NO2.Cu.H2O/c2*1-6-2-4-7-5-3-6;2*6-3-1-2-4(7)5-3;;/h6H,2-5H2,1H3;2H,3-5H2,1H3;2*1-2H2,(H,5,6,7);;1H2/q2*-1;;;;/p-1.
What are the key properties of oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate)?
oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate) has a molecular weight of 473.05 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxidanium;copper;4-methyl-3,6-dihydro-2H-pyridin-1-ide;4-methylpiperidin-1-ide;bis(5-oxo-3,4-dihydropyrrol-2-olate) is sourced from PubChem (CID 50921929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).