dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate

C32H30Cu2N4O12 — CID 139067261

IUPACdicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate
SMILESO.O.O=C(O)C[C@@H](/N=C/c1ccccc1[O-])C(=O)[O-].O=C(O)C[C@H](/N=C/c1ccccc1[O-])C(=O)[O-].[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C11H11NO5.C10H8N2.2Cu.2H2O/c2*13-9-4-2-1-3-7(9)6-12-8(11(16)17)5-10(14)15;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;/h2*1-4,6,8,13H,5H2,(H,14,15)(H,16,17);1-8H;;;2*1H2/q;;;2*+2;;/p-4/b2*12-6+;;;;;/t2*8-;;;;;/m10...../s1
InChIKeyHEQWVUZONQNHEF-IVMMWJERSA-J
MW789.70 g/mol
LogP-1.97
Rot. Bonds11

About dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate

dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate (PubChem CID 139067261) has the molecular formula C32H30Cu2N4O12 and a molecular weight of 789.70 g/mol. Its IUPAC name is dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate.

Molecular Properties

Compound Namedicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate
PubChem CID139067261
Molecular FormulaC32H30Cu2N4O12
Molecular Weight789.70 g/mol
Exact Mass788.05
IUPAC Namedicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate
SMILESO.O.O=C(O)C[C@@H](/N=C/c1ccccc1[O-])C(=O)[O-].O=C(O)C[C@H](/N=C/c1ccccc1[O-])C(=O)[O-].[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C11H11NO5.C10H8N2.2Cu.2H2O/c2*13-9-4-2-1-3-7(9)6-12-8(11(16)17)5-10(14)15;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;/h2*1-4,6,8,13H,5H2,(H,14,15)(H,16,17);1-8H;;;2*1H2/q;;;2*+2;;/p-4/b2*12-6+;;;;;/t2*8-;;;;;/m10...../s1
InChIKeyHEQWVUZONQNHEF-IVMMWJERSA-J
XLogP-1.97
TPSA314.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.70
LogP ≤ 5-1.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate with MolForge

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Related Compounds

Dicopper;bis(2-[(4-hydroxy-2-oxidophenyl)methylideneamino]acetate);methanol;bis(pyridine)
CID 139044181
Bis[mu-hydrogen N-(2-oxidobenzylidene)-DL-glutamato]bis[(isoquinoline)copper(II)] ethanol disolvate
CID 139060666
Aqua(pyridine-kappaN)(N-salicylidenetyrosinato-kappa^3^O,N,O')copper(II)
CID 139065782
Aqua(pyridine-kappaN)(N-salicylideneglycinato-kappa^3^N,O,O')copper(II)
CID 139068540

Frequently Asked Questions

What is the IUPAC name of dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate?
The IUPAC name of dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate (CID 139067261) is dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate.
What is the SMILES notation for dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate?
The canonical SMILES for dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate is O.O.O=C(O)C[C@@H](/N=C/c1ccccc1[O-])C(=O)[O-].O=C(O)C[C@H](/N=C/c1ccccc1[O-])C(=O)[O-].[Cu+2].[Cu+2].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate?
The InChIKey is HEQWVUZONQNHEF-IVMMWJERSA-J. The full InChI is InChI=1S/2C11H11NO5.C10H8N2.2Cu.2H2O/c2*13-9-4-2-1-3-7(9)6-12-8(11(16)17)5-10(14)15;1-5-11-6-2-9(1)10-3-7-12-8-4-10;;;;/h2*1-4,6,8,13H,5H2,(H,14,15)(H,16,17);1-8H;;;2*1H2/q;;;2*+2;;/p-4/b2*12-6+;;;;;/t2*8-;;;;;/m10...../s1.
What are the key properties of dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate?
dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate has a molecular weight of 789.70 g/mol, XLogP of -1.97, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;(2R)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;(2S)-4-hydroxy-2-[(2-oxidophenyl)methylideneamino]-4-oxobutanoate;4-pyridin-4-ylpyridine;dihydrate is sourced from PubChem (CID 139067261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).