dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate

C24H38Cu2N8O11 — CID 139087726

IUPACdicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate
SMILESCCO.NCCNCC/N=C/c1cccc(O)c1[O-].NCCNCC/N=C/c1cccc(O)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C11H17N3O2.C2H6O.2Cu.2NO3/c2*12-4-5-13-6-7-14-8-9-2-1-3-10(15)11(9)16;1-2-3;;;2*2-1(3)4/h2*1-3,8,13,15-16H,4-7,12H2;3H,2H2,1H3;;;;/q;;;2*+2;2*-1/p-2/b2*14-8+;;;;;
InChIKeyVNMHDKLWMSNQAL-DBRWNMMVSA-L
MW741.71 g/mol
LogP-1.62
Rot. Bonds12

About dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate

dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate (PubChem CID 139087726) has the molecular formula C24H38Cu2N8O11 and a molecular weight of 741.71 g/mol. Its IUPAC name is dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate.

Molecular Properties

Compound Namedicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate
PubChem CID139087726
Molecular FormulaC24H38Cu2N8O11
Molecular Weight741.71 g/mol
Exact Mass740.13
IUPAC Namedicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate
SMILESCCO.NCCNCC/N=C/c1cccc(O)c1[O-].NCCNCC/N=C/c1cccc(O)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2]
InChIInChI=1S/2C11H17N3O2.C2H6O.2Cu.2NO3/c2*12-4-5-13-6-7-14-8-9-2-1-3-10(15)11(9)16;1-2-3;;;2*2-1(3)4/h2*1-3,8,13,15-16H,4-7,12H2;3H,2H2,1H3;;;;/q;;;2*+2;2*-1/p-2/b2*14-8+;;;;;
InChIKeyVNMHDKLWMSNQAL-DBRWNMMVSA-L
XLogP-1.62
TPSA340.03 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.71
LogP ≤ 5-1.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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(2-methoxy-6-[2-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenolate);bis(yttrium(3+));dinitrate
CID 139116350
copper;2-ethoxy-6-[2-[(3-ethoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;terbium(3+);trinitrate
CID 139036889
bis(2-ethoxy-6-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate);tetrakis(oxygen(2-));bis(vanadium)
CID 139082752
lanthanum(3+);methanol;2-methoxy-6-[3-[(3-methoxy-2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate;nickel(2+);trinitrate
CID 139075236
2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol
CID 136801162
2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 139082337
dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate
CID 139068170
2-[3-[2-[3-[(2-hydroxyphenyl)methylideneamino]propylamino]ethylamino]propyliminomethyl]phenol
CID 5260284
copper;2-ethoxy-6-[[(2R)-2-[(3-ethoxy-2-oxidophenyl)methylideneamino]propyl]iminomethyl]phenolate;methanol;neodymium(3+);trinitrate
CID 139199100
2-[2-[2-[(2-nitrosophenyl)methylideneamino]ethylamino]ethyliminomethyl]phenol
CID 137241052
2-nitro-6-(propyliminomethyl)phenol
CID 136693324
2-[2-[2-(3-trimethoxysilylpropylamino)ethylamino]ethyliminomethyl]phenol
CID 136753245

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate?
The IUPAC name of dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate (CID 139087726) is dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate.
What is the SMILES notation for dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate?
The canonical SMILES for dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate is CCO.NCCNCC/N=C/c1cccc(O)c1[O-].NCCNCC/N=C/c1cccc(O)c1[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cu+2].[Cu+2].
What is the InChIKey of dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate?
The InChIKey is VNMHDKLWMSNQAL-DBRWNMMVSA-L. The full InChI is InChI=1S/2C11H17N3O2.C2H6O.2Cu.2NO3/c2*12-4-5-13-6-7-14-8-9-2-1-3-10(15)11(9)16;1-2-3;;;2*2-1(3)4/h2*1-3,8,13,15-16H,4-7,12H2;3H,2H2,1H3;;;;/q;;;2*+2;2*-1/p-2/b2*14-8+;;;;;.
What are the key properties of dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate?
dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate has a molecular weight of 741.71 g/mol, XLogP of -1.62, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate is sourced from PubChem (CID 139087726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).