dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate

C28H28Cu2N4O8 — CID 139068540

IUPACdicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate
SMILESO.O.O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].[Cu+2].[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C9H9NO3.2C5H5N.2Cu.2H2O/c2*11-8-4-2-1-3-7(8)5-10-6-9(12)13;2*1-2-4-6-5-3-1;;;;/h2*1-5,11H,6H2,(H,12,13);2*1-5H;;;2*1H2/q;;;;2*+2;;/p-4/b2*10-5+;;;;;;
InChIKeyHORPWTKJVXCGQA-QJGNQNJASA-J
MW675.64 g/mol
LogP-1.63
Rot. Bonds6

About dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate

dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate (PubChem CID 139068540) has the molecular formula C28H28Cu2N4O8 and a molecular weight of 675.64 g/mol. Its IUPAC name is dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate.

Molecular Properties

Compound Namedicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate
PubChem CID139068540
Molecular FormulaC28H28Cu2N4O8
Molecular Weight675.64 g/mol
Exact Mass674.05
IUPAC Namedicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate
SMILESO.O.O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].[Cu+2].[Cu+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C9H9NO3.2C5H5N.2Cu.2H2O/c2*11-8-4-2-1-3-7(8)5-10-6-9(12)13;2*1-2-4-6-5-3-1;;;;/h2*1-5,11H,6H2,(H,12,13);2*1-5H;;;2*1H2/q;;;;2*+2;;/p-4/b2*10-5+;;;;;;
InChIKeyHORPWTKJVXCGQA-QJGNQNJASA-J
XLogP-1.63
TPSA239.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.64
LogP ≤ 5-1.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
Dicopper;bis(2-[(4-hydroxy-2-oxidophenyl)methylideneamino]acetate);methanol;bis(pyridine)
CID 139044181
2-[2-[2-[(2-Hydroxyphenyl)methylideneamino]ethyl-[2-[(2-oxidophenyl)methylideneamino]ethyl]amino]ethyliminomethyl]phenolate;bis(oxygen(2-));pyridine;uranium
CID 139052349
(4-Ethylpyridine)(N-salicylideneglycinato)copper(II) Tetramer
CID 139055536
Aqua(2,3-dimethylpyridine)(N-salicylideneglycinato)copper(II)
CID 139055888
Aqua(2,4-dimethylpyridine((N-salicylideneglycinato)copper(II)
CID 139056066
Aqua(2-ethylpyridine-N)(N-salicylideneglycinato-O,N,O`)copper(II)
CID 139056181
mu-Pyrazine-N:N'-bis[aqua(N-salicylideneglycinato-O,N,O')copper(II)] dihydrate
CID 139056332
Aqua(2-methylpyridine-N)(N-salicylideneglycinato-O,N,O`)copper(II)
CID 139056333
Cobalt(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;bis(pyridine);tetraphenylboranuide
CID 139057499
Aqua(pyridine-kappaN)(N-salicylidenetyrosinato-kappa^3^O,N,O')copper(II)
CID 139065782

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate?
The IUPAC name of dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate (CID 139068540) is dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate.
What is the SMILES notation for dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate?
The canonical SMILES for dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate is O.O.O=C([O-])C/N=C/c1ccccc1[O-].O=C([O-])C/N=C/c1ccccc1[O-].[Cu+2].[Cu+2].c1ccncc1.c1ccncc1.
What is the InChIKey of dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate?
The InChIKey is HORPWTKJVXCGQA-QJGNQNJASA-J. The full InChI is InChI=1S/2C9H9NO3.2C5H5N.2Cu.2H2O/c2*11-8-4-2-1-3-7(8)5-10-6-9(12)13;2*1-2-4-6-5-3-1;;;;/h2*1-5,11H,6H2,(H,12,13);2*1-5H;;;2*1H2/q;;;;2*+2;;/p-4/b2*10-5+;;;;;;.
What are the key properties of dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate?
dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate has a molecular weight of 675.64 g/mol, XLogP of -1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[(2-oxidophenyl)methylideneamino]acetate);bis(pyridine);dihydrate is sourced from PubChem (CID 139068540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).