dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate

C25H38Cl2Cu2F2N6O13 — CID 139068170

About dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate

dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate (PubChem CID 139068170) has the molecular formula C25H38Cl2Cu2F2N6O13 and a molecular weight of 866.60 g/mol. Its IUPAC name is dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate.

Molecular Properties

• Compound Name: dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate
• PubChem CID: 139068170
• Molecular Formula: C25H38Cl2Cu2F2N6O13
• Molecular Weight: 866.60 g/mol
• Exact Mass: 864.04
• IUPAC Name: dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate
• SMILES: CO.NCCNCC/N=C/c1cc(F)cc(CO)c1[O-].NCCNCC/N=C/c1cc(F)cc(CO)c1[O-].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/2C12H18FN3O2.CH4O.2ClHO4.2Cu/c2*13-11-5-9(12(18)10(6-11)8-17)7-16-4-3-15-2-1-14;1-2;2*2-1(3,4)5;;/h2*5-7,15,17-18H,1-4,8,14H2;2H,1H3;2*(H,2,3,4,5);;/q;;;;;2*+2/p-4/b2*16-7+
• InChIKey: DCUJQXCXTWZPFP-MYWRMXJOSA-J
• XLogP: -11.19
• TPSA: 392.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.60
LogP ≤ 5	-11.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate?

The IUPAC name of dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate (CID 139068170) is dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate.

What is the SMILES notation for dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate?

The canonical SMILES for dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate is CO.NCCNCC/N=C/c1cc(F)cc(CO)c1[O-].NCCNCC/N=C/c1cc(F)cc(CO)c1[O-].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate?

The InChIKey is DCUJQXCXTWZPFP-MYWRMXJOSA-J. The full InChI is InChI=1S/2C12H18FN3O2.CH4O.2ClHO4.2Cu/c2*13-11-5-9(12(18)10(6-11)8-17)7-16-4-3-15-2-1-14;1-2;2*2-1(3,4)5;;/h2*5-7,15,17-18H,1-4,8,14H2;2H,1H3;2*(H,2,3,4,5);;/q;;;;;2*+2/p-4/b2*16-7+;;;;;.

What are the key properties of dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate?

dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate has a molecular weight of 866.60 g/mol, XLogP of -11.19, 14 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate is sourced from PubChem (CID 139068170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).