tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate

C88H124Cl4Cu4N12O30 — CID 139177154

IUPACtetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate
SMILESCCOCC.CCOCC.COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C20H27N3O3.2C4H10O.4ClHO4.4Cu/c4*1-26-19-9-6-7-17(20(19)25)15-21-10-4-5-12-23(13-14-24)16-18-8-2-3-11-22-18;2*1-3-5-4-2;4*2-1(3,4)5;;;;/h4*2-3,6-9,11,15,24-25H,4-5,10,12-14,16H2,1H3;2*3-4H2,1-2H3;4*(H,2,3,4,5);;;;/q;;;;;;;;;;4*+2/p-8/b4*21-15+;;;;;;;;;;
InChIKeyJQKKHEPORWXKRM-JHBWLISPSA-F
MW2226.01 g/mol
LogP-9.52
Rot. Bonds48

About tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate

tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate (PubChem CID 139177154) has the molecular formula C88H124Cl4Cu4N12O30 and a molecular weight of 2226.01 g/mol. Its IUPAC name is tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate.

Molecular Properties

Compound Nametetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate
PubChem CID139177154
Molecular FormulaC88H124Cl4Cu4N12O30
Molecular Weight2226.01 g/mol
Exact Mass2220.45
IUPAC Nametetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate
SMILESCCOCC.CCOCC.COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/4C20H27N3O3.2C4H10O.4ClHO4.4Cu/c4*1-26-19-9-6-7-17(20(19)25)15-21-10-4-5-12-23(13-14-24)16-18-8-2-3-11-22-18;2*1-3-5-4-2;4*2-1(3,4)5;;;;/h4*2-3,6-9,11,15,24-25H,4-5,10,12-14,16H2,1H3;2*3-4H2,1-2H3;4*(H,2,3,4,5);;;;/q;;;;;;;;;;4*+2/p-8/b4*21-15+;;;;;;;;;;
InChIKeyJQKKHEPORWXKRM-JHBWLISPSA-F
XLogP-9.52
TPSA711.46 Ų
H-Bond Donors4
H-Bond Acceptors42
Rotatable Bonds48
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002226.01
LogP ≤ 5-9.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate 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;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methoxyphenolate;oxolane;hydroxide;diperchlorate
CID 139132811
Bis(cobalt(3+));tetrakis(2-methoxy-6-[(pyridin-2-ylmethylamino)methyl]phenolate);diperchlorate;dihydrate
CID 139152392
Dicopper;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine);bis(2,5,12,15-tetraoxa-21,24,27-triazatetracyclo[27.2.2.216,19.06,11]pentatriaconta-1(32),6,8,10,16,18,29(33),30,34-nonaene);tetraperchlorate
CID 139166091
tetraoxidanium;hexakis(gadolinium(3+));bis((NE,2Z)-6-(hydroxymethyl)-N-[(3-methoxy-2-oxidophenyl)methylidene]pyridine-2-carbohydrazonate);methanol;bis((NE,2Z)-N-[(3-methoxy-2-oxidophenyl)methylidene]-6-(oxidomethyl)pyridine-2-carbohydrazonate);tetrachloride;tetrahydroxide;octahydrate
CID 168338086
Tetrakis(dichloromethane);tetrakis(2-methoxy-4-methyl-6-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrakis(oxygen(2-));octakis(propan-1-olate);tetrakis(vanadium)
CID 139164659
hexacopper;bis(N,N-dimethylformamide);ethoxyethane;bis(4-methyl-2-[[[6-[[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tetrahydroxide;tetraperchlorate
CID 139199469

Frequently Asked Questions

What is the IUPAC name of tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate?
The IUPAC name of tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate (CID 139177154) is tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate.
What is the SMILES notation for tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate?
The canonical SMILES for tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate is CCOCC.CCOCC.COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].COc1cccc(/C=N/CCCCN(CCO)Cc2ccccn2)c1[O-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate?
The InChIKey is JQKKHEPORWXKRM-JHBWLISPSA-F. The full InChI is InChI=1S/4C20H27N3O3.2C4H10O.4ClHO4.4Cu/c4*1-26-19-9-6-7-17(20(19)25)15-21-10-4-5-12-23(13-14-24)16-18-8-2-3-11-22-18;2*1-3-5-4-2;4*2-1(3,4)5;;;;/h4*2-3,6-9,11,15,24-25H,4-5,10,12-14,16H2,1H3;2*3-4H2,1-2H3;4*(H,2,3,4,5);;;;/q;;;;;;;;;;4*+2/p-8/b4*21-15+;;;;;;;;;;.
What are the key properties of tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate?
tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate has a molecular weight of 2226.01 g/mol, XLogP of -9.52, 48 rotatable bonds, 4 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;ethoxyethane;tetrakis(2-[4-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]butyliminomethyl]-6-methoxyphenolate);tetraperchlorate is sourced from PubChem (CID 139177154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).