tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate

C44H44Cl2Cu4N10O10 — CID 139060615

IUPACtetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate
SMILESC[C@@H](N)C/N=C([O-])/C([O-])=N/c1ccccc1C(=O)[O-].C[C@H](N)C/N=C([O-])/C([O-])=N/c1ccccc1C(=O)[O-].O.O.[Cl-].[Cl-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C12H15N3O4.2C10H8N2.2ClH.4Cu.2H2O/c2*1-7(13)6-14-10(16)11(17)15-9-5-3-2-4-8(9)12(18)19;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;;;/h2*2-5,7H,6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19);2*1-8H;2*1H;;;;;2*1H2/q;;;;;;4*+2;;/p-8/t2*7-;;;;;;;;;;/m10........../s1
InChIKeyUOZVVDNJCCEOJK-SRSQIDFZSA-F
MW1197.99 g/mol
LogP-8.27
Rot. Bonds10

About tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate

tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate (PubChem CID 139060615) has the molecular formula C44H44Cl2Cu4N10O10 and a molecular weight of 1197.99 g/mol. Its IUPAC name is tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate.

Molecular Properties

Compound Nametetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate
PubChem CID139060615
Molecular FormulaC44H44Cl2Cu4N10O10
Molecular Weight1197.99 g/mol
Exact Mass1193.98
IUPAC Nametetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate
SMILESC[C@@H](N)C/N=C([O-])/C([O-])=N/c1ccccc1C(=O)[O-].C[C@H](N)C/N=C([O-])/C([O-])=N/c1ccccc1C(=O)[O-].O.O.[Cl-].[Cl-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C12H15N3O4.2C10H8N2.2ClH.4Cu.2H2O/c2*1-7(13)6-14-10(16)11(17)15-9-5-3-2-4-8(9)12(18)19;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;;;/h2*2-5,7H,6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19);2*1-8H;2*1H;;;;;2*1H2/q;;;;;;4*+2;;/p-8/t2*7-;;;;;;;;;;/m10........../s1
InChIKeyUOZVVDNJCCEOJK-SRSQIDFZSA-F
XLogP-8.27
TPSA388.54 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.99
LogP ≤ 5-8.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate with MolForge

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Related Compounds

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CID 139067420
Bis(2,2'-bipyridine-kappa^2^N,N')(4-methylbenzoato-kappa^2^O,O')copper(II) iodide hemihydrate
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CID 139147426
Dicopper;bis(2,6-dipyridin-2-ylpyridine);dibenzoate;diperchlorate
CID 139203679
Bis(2,2'-bipyridine)bis{mu~3~-cis-N-(2-carboxylatophenyl)-N'-[3-(dimethylamino)propyl]oxamidato(3-)}bis(perchlorato)tetranickel(II) methanol disolvate
CID 168309773
bis(iron(4+));bis(2-methyl-N,N-bis(pyridin-2-ylmethyl)propan-1-amine);oxygen(2-);dibenzoate;diperchlorate
CID 168347098
Tetracopper;dioxidanium;tetrakis(2-pyridin-2-ylpyridine);dibenzoate;tetrahydroxide;dinitrate;hexahydrate
CID 168347600
Bis(6-(5-carboxylato-2-pyridinyl)pyridine-3-carboxylate);tetrakis(2-pyridin-2-ylpyridine);bis(ruthenium(3+));dichloride
CID 168348791
Copper;5-bromo-2-[[2-[3-(dimethylamino)propylimino]-1,2-dioxidoethylidene]amino]benzoate;nickel(2+);bis(2-pyridin-2-ylpyridine);perchlorate;hydrate
CID 168351011

Frequently Asked Questions

What is the IUPAC name of tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate?
The IUPAC name of tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate (CID 139060615) is tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate.
What is the SMILES notation for tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate?
The canonical SMILES for tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate is C[C@@H](N)C/N=C([O-])/C([O-])=N/c1ccccc1C(=O)[O-].C[C@H](N)C/N=C([O-])/C([O-])=N/c1ccccc1C(=O)[O-].O.O.[Cl-].[Cl-].[Cu+2].[Cu+2].[Cu+2].[Cu+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate?
The InChIKey is UOZVVDNJCCEOJK-SRSQIDFZSA-F. The full InChI is InChI=1S/2C12H15N3O4.2C10H8N2.2ClH.4Cu.2H2O/c2*1-7(13)6-14-10(16)11(17)15-9-5-3-2-4-8(9)12(18)19;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;;;;;;;;/h2*2-5,7H,6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19);2*1-8H;2*1H;;;;;2*1H2/q;;;;;;4*+2;;/p-8/t2*7-;;;;;;;;;;/m10........../s1.
What are the key properties of tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate?
tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate has a molecular weight of 1197.99 g/mol, XLogP of -8.27, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;2-[[2-[(2S)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;2-[[2-[(2R)-2-aminopropyl]imino-1,2-dioxidoethylidene]amino]benzoate;bis(2-pyridin-2-ylpyridine);dichloride;dihydrate is sourced from PubChem (CID 139060615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).