dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate

C28H26Cu2N6O8 — CID 139176791

IUPACdicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate
SMILESC[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C14H14N2O.2Cu.2NO3/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;;;2*2-1(3)4/h2*2-11,17H,1H3;;;;/q;;2*+2;2*-1/p-2/b2*16-10+;;;;/t2*11-;;;;/m10..../s1
InChIKeyAZTYFUDRLIQXER-WTTNCUKQSA-L
MW701.64 g/mol
LogP4.19
Rot. Bonds6

About dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate

dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate (PubChem CID 139176791) has the molecular formula C28H26Cu2N6O8 and a molecular weight of 701.64 g/mol. Its IUPAC name is dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate.

Molecular Properties

Compound Namedicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate
PubChem CID139176791
Molecular FormulaC28H26Cu2N6O8
Molecular Weight701.64 g/mol
Exact Mass700.04
IUPAC Namedicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate
SMILESC[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C14H14N2O.2Cu.2NO3/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;;;2*2-1(3)4/h2*2-11,17H,1H3;;;;/q;;2*+2;2*-1/p-2/b2*16-10+;;;;/t2*11-;;;;/m10..../s1
InChIKeyAZTYFUDRLIQXER-WTTNCUKQSA-L
XLogP4.19
TPSA229.02 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.64
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Bis(4-chloro-2-(pyridin-2-ylmethyliminomethyl)phenolate);nickel(2+)
CID 24193982
cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
CID 139041312
dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
CID 139041446
dizinc;bis(2-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenolate);dicyanate
CID 139041447
Chloroform;bis(4-methylphenolate);platinum(2+);2-pyridin-2-ylpyridine
CID 139044462
bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)
CID 139056067
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
(Nitrato-kappaO)[1-(pyridin-2-ylmethyliminomethyl)naphthalen-2-olato-kappaO]copper(II)
CID 139066860
Bis[4-Bromo-2-(pyridin-2-ylmethyliminomethyl)phenolato]manganese(III) nitrate
CID 139068050
Aqua(pyridine-kappaN)(N-salicylideneglycinato-kappa^3^N,O,O')copper(II)
CID 139068540
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-kappa^4^O,N,N',O'](pyridine-kappaN)zinc(II)
CID 139072073

Frequently Asked Questions

What is the IUPAC name of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate?
The IUPAC name of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate (CID 139176791) is dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate.
What is the SMILES notation for dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate?
The canonical SMILES for dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate is C[C@@H](/N=C/c1ccccc1[O-])c1ccccn1.C[C@H](/N=C/c1ccccc1[O-])c1ccccn1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate?
The InChIKey is AZTYFUDRLIQXER-WTTNCUKQSA-L. The full InChI is InChI=1S/2C14H14N2O.2Cu.2NO3/c2*1-11(13-7-4-5-9-15-13)16-10-12-6-2-3-8-14(12)17;;;2*2-1(3)4/h2*2-11,17H,1H3;;;;/q;;2*+2;2*-1/p-2/b2*16-10+;;;;/t2*11-;;;;/m10..../s1.
What are the key properties of dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate?
dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate has a molecular weight of 701.64 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dinitrate is sourced from PubChem (CID 139176791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).