dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide

C49H60BrCu2KN4O9 — CID 139197509

IUPACdicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide
SMILESCCOc1cccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(OCC)c2[O-])c1[O-].CCOc1cccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(OCC)c2[O-])c1[O-].CO.[Br-].[Cu+2].[Cu+2].[K+]
InChIInChI=1S/2C24H30N2O4.CH4O.BrH.2Cu.K/c2*1-3-29-21-13-7-9-17(23(21)27)15-25-19-11-5-6-12-20(19)26-16-18-10-8-14-22(24(18)28)30-4-2;1-2;;;;/h2*7-10,13-16,19-20,27-28H,3-6,11-12H2,1-2H3;2H,1H3;1H;;;/q;;;;2*+2;+1/p-5/b2*25-15+,26-16+;;;;;/t2*19-,20-;;;;;/m11...../s1
InChIKeyWJKAGVHCYSOJLK-WBJSYBNMSA-I
MW1095.13 g/mol
LogP0.57
Rot. Bonds16

About dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide

dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide (PubChem CID 139197509) has the molecular formula C49H60BrCu2KN4O9 and a molecular weight of 1095.13 g/mol. Its IUPAC name is dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide.

Molecular Properties

Compound Namedicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide
PubChem CID139197509
Molecular FormulaC49H60BrCu2KN4O9
Molecular Weight1095.13 g/mol
Exact Mass1092.18
IUPAC Namedicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide
SMILESCCOc1cccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(OCC)c2[O-])c1[O-].CCOc1cccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(OCC)c2[O-])c1[O-].CO.[Br-].[Cu+2].[Cu+2].[K+]
InChIInChI=1S/2C24H30N2O4.CH4O.BrH.2Cu.K/c2*1-3-29-21-13-7-9-17(23(21)27)15-25-19-11-5-6-12-20(19)26-16-18-10-8-14-22(24(18)28)30-4-2;1-2;;;;/h2*7-10,13-16,19-20,27-28H,3-6,11-12H2,1-2H3;2H,1H3;1H;;;/q;;;;2*+2;+1/p-5/b2*25-15+,26-16+;;;;;/t2*19-,20-;;;;;/m11...../s1
InChIKeyWJKAGVHCYSOJLK-WBJSYBNMSA-I
XLogP0.57
TPSA198.83 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.13
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

copper bis(2-(cyclopentyliminomethyl)-6-methoxyphenolate)
CID 139072232
cobalt(2+);bis(2-(cyclohexyliminomethyl)-6-methoxyphenolate)
CID 139206912
1-(2-methoxyphenyl)-N-[(1R,2R)-2-[(2-methoxyphenyl)methylideneamino]cyclohexyl]methanimine
CID 11268143
copper;2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;terbium(3+);trinitrate
CID 139036889
sodium 2-ethoxy-6-formylphenolate
CID 102504150
copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate
CID 139199100
bis(cobalt(2+));bis(2-ethoxy-6-[[4-[4-[(3-ethoxy-2-oxidophenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenolate)
CID 139168001
bis(2-ethoxy-6-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate);tetrakis(oxygen(2-));bis(vanadium)
CID 139082752
2-fluoro-6-[[(1R,2R)-2-[(3-fluoro-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 139203860
dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate
CID 139197722
cobalt(2+);3-[[2-[(2,3-dihydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]benzene-1,2-diol;methanone
CID 155649862
copper;2-[[(1S,2S)-2-[(2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 135501676

Frequently Asked Questions

What is the IUPAC name of dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide?
The IUPAC name of dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide (CID 139197509) is dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide.
What is the SMILES notation for dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide?
The canonical SMILES for dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide is CCOc1cccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(OCC)c2[O-])c1[O-].CCOc1cccc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cccc(OCC)c2[O-])c1[O-].CO.[Br-].[Cu+2].[Cu+2].[K+].
What is the InChIKey of dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide?
The InChIKey is WJKAGVHCYSOJLK-WBJSYBNMSA-I. The full InChI is InChI=1S/2C24H30N2O4.CH4O.BrH.2Cu.K/c2*1-3-29-21-13-7-9-17(23(21)27)15-25-19-11-5-6-12-20(19)26-16-18-10-8-14-22(24(18)28)30-4-2;1-2;;;;/h2*7-10,13-16,19-20,27-28H,3-6,11-12H2,1-2H3;2H,1H3;1H;;;/q;;;;2*+2;+1/p-5/b2*25-15+,26-16+;;;;;/t2*19-,20-;;;;;/m11...../s1.
What are the key properties of dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide?
dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide has a molecular weight of 1095.13 g/mol, XLogP of 0.57, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide is sourced from PubChem (CID 139197509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).