copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate

C22H28CuN5NdO14 — CID 139199100

IUPACcopper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate
SMILESCCOc1cccc(/C=N/C[C@@H](C)/N=C/c2cccc(OCC)c2[O-])c1[O-].CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Nd+3]
InChIInChI=1S/C21H26N2O4.CH4O.Cu.3NO3.Nd/c1-4-26-18-10-6-8-16(20(18)24)13-22-12-15(3)23-14-17-9-7-11-19(21(17)25)27-5-2;1-2;;3*2-1(3)4;/h6-11,13-15,24-25H,4-5,12H2,1-3H3;2H,1H3;;;;;/q;;+2;3*-1;+3/p-2/b22-13+,23-14+;;;;;;/t15-;;;;;;/m1....../s1
InChIKeyHDHSMYXIDFCWCB-XNHGSLIHSA-L
MW794.27 g/mol
LogP1.45
Rot. Bonds9

About copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate

copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate (PubChem CID 139199100) has the molecular formula C22H28CuN5NdO14 and a molecular weight of 794.27 g/mol. Its IUPAC name is copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate.

Molecular Properties

Compound Namecopper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate
PubChem CID139199100
Molecular FormulaC22H28CuN5NdO14
Molecular Weight794.27 g/mol
Exact Mass791.00
IUPAC Namecopper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate
SMILESCCOc1cccc(/C=N/C[C@@H](C)/N=C/c2cccc(OCC)c2[O-])c1[O-].CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Nd+3]
InChIInChI=1S/C21H26N2O4.CH4O.Cu.3NO3.Nd/c1-4-26-18-10-6-8-16(20(18)24)13-22-12-15(3)23-14-17-9-7-11-19(21(17)25)27-5-2;1-2;;3*2-1(3)4;/h6-11,13-15,24-25H,4-5,12H2,1-3H3;2H,1H3;;;;;/q;;+2;3*-1;+3/p-2/b22-13+,23-14+;;;;;;/t15-;;;;;;/m1....../s1
InChIKeyHDHSMYXIDFCWCB-XNHGSLIHSA-L
XLogP1.45
TPSA308.13 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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

copper;2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;terbium(3+);trinitrate
CID 139036889
dicopper;bis(2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);propan-2-one;rubidium(1+);tetraphenylboranuide;hydrate
CID 139197722
lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
CID 139075236
sodium 2-ethoxy-6-formylphenolate
CID 102504150
dicopper;potassium;bis(2-ethoxy-6-[[(1R,2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);methanol;bromide
CID 139197509
bis(2-ethoxy-6-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate);tetrakis(oxygen(2-));bis(vanadium)
CID 139082752
bis(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate
CID 139116350
2-ethoxy-6-[2-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135487695
dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate
CID 139087726
sodium;cobalt(3+);2-ethoxy-6-[[3-[(3-ethoxy-2-oxidophenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenolate;diisothiocyanate;hydrate
CID 139171905
bis(cobalt(2+));bis(2-ethoxy-6-[[4-[4-[(3-ethoxy-2-oxidophenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenolate)
CID 139168001
heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate
CID 139158186

Frequently Asked Questions

What is the IUPAC name of copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate?
The IUPAC name of copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate (CID 139199100) is copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate.
What is the SMILES notation for copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate?
The canonical SMILES for copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate is CCOc1cccc(/C=N/C[C@@H](C)/N=C/c2cccc(OCC)c2[O-])c1[O-].CO.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Nd+3].
What is the InChIKey of copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate?
The InChIKey is HDHSMYXIDFCWCB-XNHGSLIHSA-L. The full InChI is InChI=1S/C21H26N2O4.CH4O.Cu.3NO3.Nd/c1-4-26-18-10-6-8-16(20(18)24)13-22-12-15(3)23-14-17-9-7-11-19(21(17)25)27-5-2;1-2;;3*2-1(3)4;/h6-11,13-15,24-25H,4-5,12H2,1-3H3;2H,1H3;;;;;/q;;+2;3*-1;+3/p-2/b22-13+,23-14+;;;;;;/t15-;;;;;;/m1....../s1.
What are the key properties of copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate?
copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate has a molecular weight of 794.27 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate is sourced from PubChem (CID 139199100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).