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

C25H38Cl2Cu2F2N6O13 — CID 139068170

IUPACdicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate
SMILESCO.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-]
InChIInChI=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+;;;;;
InChIKeyDCUJQXCXTWZPFP-MYWRMXJOSA-J
MW866.60 g/mol
LogP-11.19
Rot. Bonds14

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 Namedicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate
PubChem CID139068170
Molecular FormulaC25H38Cl2Cu2F2N6O13
Molecular Weight866.60 g/mol
Exact Mass864.04
IUPAC Namedicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-4-fluoro-6-(hydroxymethyl)phenolate);methanol;diperchlorate
SMILESCO.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-]
InChIInChI=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+;;;;;
InChIKeyDCUJQXCXTWZPFP-MYWRMXJOSA-J
XLogP-11.19
TPSA392.11 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.60
LogP ≤ 5-11.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dicopper;bis(2-[2-(2-aminoethylamino)ethyliminomethyl]-6-hydroxyphenolate);ethanol;dinitrate
CID 139087726
2-[2-(2-aminoethylamino)ethyliminomethyl]benzene-1,4-diol
CID 136801162
copper;4-bromo-2-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate;acetate
CID 56849889
N'-[2-(2-methylpropylideneamino)ethyl]ethane-1,2-diamine
CID 88832515
N'-[2-(2,5-difluorophenyl)ethyl]ethane-1,2-diamine
CID 115195405
2-bromo-4-chloro-6-[2-(2-hydroxyethylamino)ethyliminomethyl]phenol
CID 139201615
2-[2-[2-(3-trimethoxysilylpropylamino)ethylamino]ethyliminomethyl]phenol
CID 136753245
bis(2-ethoxy-6-[2-(2-hydroxyethylamino)ethyliminomethyl]phenolate);tetrakis(oxygen(2-));bis(vanadium)
CID 139082752
methyl 2-(5-fluoro-3-formyl-2-methoxyphenyl)acetate
CID 171010529
tricopper;tris(N'-(3-aminopropyl)propane-1,3-diamine);carbonate;tetraperchlorate;dihydrate
CID 139154715
2-bromo-4-chloro-6-[2-(propylamino)ethyliminomethyl]phenol
CID 135912099
dicopper;bis(4-chloro-2-[2-(dimethylamino)ethyliminomethyl]phenolate);diacetate
CID 139174487

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).