copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate

C26H29CuN3O6 — CID 139083753

IUPACcopper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate
SMILESCC(C)[C@@H](/N=C/c1c([O-])ccc2ccccc12)C(=O)[O-].O.O.O.[Cu+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C16H17NO3.C10H8N2.Cu.3H2O/c1-10(2)15(16(19)20)17-9-13-12-6-4-3-5-11(12)7-8-14(13)18;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;/h3-10,15,18H,1-2H3,(H,19,20);1-8H;;3*1H2/q;;+2;;;/p-2/b17-9+;;;;;/t15-;;;;;/m1...../s1
InChIKeyZXDRPXHMBAESRT-LJFODZTPSA-L
MW543.08 g/mol
LogP0.77
Rot. Bonds5

About copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate

copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate (PubChem CID 139083753) has the molecular formula C26H29CuN3O6 and a molecular weight of 543.08 g/mol. Its IUPAC name is copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate.

Molecular Properties

Compound Namecopper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate
PubChem CID139083753
Molecular FormulaC26H29CuN3O6
Molecular Weight543.08 g/mol
Exact Mass542.14
IUPAC Namecopper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate
SMILESCC(C)[C@@H](/N=C/c1c([O-])ccc2ccccc12)C(=O)[O-].O.O.O.[Cu+2].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C16H17NO3.C10H8N2.Cu.3H2O/c1-10(2)15(16(19)20)17-9-13-12-6-4-3-5-11(12)7-8-14(13)18;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;/h3-10,15,18H,1-2H3,(H,19,20);1-8H;;3*1H2/q;;+2;;;/p-2/b17-9+;;;;;/t15-;;;;;/m1...../s1
InChIKeyZXDRPXHMBAESRT-LJFODZTPSA-L
XLogP0.77
TPSA195.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.08
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate with MolForge

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Related Compounds

[1-[(2-Hydroxynaphthalen-1-yl)-pyridin-2-ylmethyl]piperidin-4-yl] acetate
CID 56682559
cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
CID 139041312
Naphthalene-2,3-diolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139059130
(Nitrato-kappaO)[1-(pyridin-2-ylmethyliminomethyl)naphthalen-2-olato-kappaO]copper(II)
CID 139066860
Nitrato[1-(2-pyridylmethyliminomethyl)naphthalen-2-olato]zinc(II)
CID 139067441
(2,2'-Bipyridine-kappa^2^N,N')[3-(2-oxidobenzylideneamino)propanoato-kappa^3^O,N,O']copper(II) dihydrate
CID 139072899
(2,2'-Bipyridine-kappa^2^N,N')[N-(2-oxido-1-naphthylidene)threoninato-kappa^3^O^1^,N,O^2^]copper(II)
CID 139074603
{[N-(5-(phenyldiazenyl)salicylidene](2, 2'-bipyridine)}Copper(II)
CID 139077492
Bis{mu-1-[(2-oxidophenyl)iminomethyl]-2-naphtholato}bis[pyridinecopper(II)]
CID 139078158
{N-[(2-Oxido-1-naphthyl)methylidene]serinato-kappa^3^O,N,O'}(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139078812
Copper;chloroform;1-(2-pyridin-2-ylethyliminomethyl)naphthalen-2-olate;acetate
CID 139173367
dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;diisocyanate
CID 139176794

Frequently Asked Questions

What is the IUPAC name of copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate?
The IUPAC name of copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate (CID 139083753) is copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate.
What is the SMILES notation for copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate?
The canonical SMILES for copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate is CC(C)[C@@H](/N=C/c1c([O-])ccc2ccccc12)C(=O)[O-].O.O.O.[Cu+2].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate?
The InChIKey is ZXDRPXHMBAESRT-LJFODZTPSA-L. The full InChI is InChI=1S/C16H17NO3.C10H8N2.Cu.3H2O/c1-10(2)15(16(19)20)17-9-13-12-6-4-3-5-11(12)7-8-14(13)18;1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;/h3-10,15,18H,1-2H3,(H,19,20);1-8H;;3*1H2/q;;+2;;;/p-2/b17-9+;;;;;/t15-;;;;;/m1...../s1.
What are the key properties of copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate?
copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate has a molecular weight of 543.08 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for copper;(2R)-3-methyl-2-[(2-oxidonaphthalen-1-yl)methylideneamino]butanoate;2-pyridin-2-ylpyridine;trihydrate is sourced from PubChem (CID 139083753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).