dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate

C32H42Cl2Cu2N6O12 — CID 139156219

IUPACdicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate
SMILESCO.CO.NCCC/N=C/c1ccccc1[O-].NCCC/N=C/c1ccccc1[O-].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H14N2O.C10H8N2.2CH4O.2ClHO4.2Cu/c2*11-6-3-7-12-8-9-4-1-2-5-10(9)13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2;2*2-1(3,4)5;;/h2*1-2,4-5,8,13H,3,6-7,11H2;1-8H;2*2H,1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b2*12-8+;;;;;;;
InChIKeyAJLBLWVIEMDQKH-TZEVFRPDSA-J
MW900.72 g/mol
LogP-7.10
Rot. Bonds9

About dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate

dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate (PubChem CID 139156219) has the molecular formula C32H42Cl2Cu2N6O12 and a molecular weight of 900.72 g/mol. Its IUPAC name is dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate.

Molecular Properties

Compound Namedicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate
PubChem CID139156219
Molecular FormulaC32H42Cl2Cu2N6O12
Molecular Weight900.72 g/mol
Exact Mass898.08
IUPAC Namedicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate
SMILESCO.CO.NCCC/N=C/c1ccccc1[O-].NCCC/N=C/c1ccccc1[O-].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/2C10H14N2O.C10H8N2.2CH4O.2ClHO4.2Cu/c2*11-6-3-7-12-8-9-4-1-2-5-10(9)13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2;2*2-1(3,4)5;;/h2*1-2,4-5,8,13H,3,6-7,11H2;1-8H;2*2H,1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b2*12-8+;;;;;;;
InChIKeyAJLBLWVIEMDQKH-TZEVFRPDSA-J
XLogP-7.10
TPSA373.60 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.72
LogP ≤ 5-7.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

dicopper;methanol;2-[[(2R)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;2-[[(2S)-2-methyl-2-pyridin-1-ium-2-yl-3-(pyridin-2-ylmethylideneamino)propyl]iminomethyl]phenolate;tetraperchlorate
CID 139041464
Bis(4-chloropyridine){2,2'-[ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato}cobalt(III) perchlorate methanol monosolvate
CID 139080116
Copper;methanol;2-[[2-methyl-3-[(2-oxidophenyl)methylideneamino]-2-pyridin-2-ylpropyl]iminomethyl]phenolate
CID 139126699
(5) (Cd(DMP)2(py)2)2
CID 139129333
Dizinc;11,23-dimethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),2,7,9,11,13(26),14,19,21(25),22-decaene-25,26-diolate;ethanol;bis(pyridin-4-amine);diperchlorate
CID 139132834
Iron(2+);bis(2-methylphenolate);tris(pyridine)
CID 139135842
Tris(iron(2+));hexakis(2-propan-2-ylphenolate);nonakis(pyridine)
CID 139135843
Hexakis(2-tert-butylphenolate);tris(iron(2+));nonakis(pyridine)
CID 139135844
Bis(2,6-di(propan-2-yl)phenolate);iron(2+);tris(pyridine)
CID 139135846
Tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)
CID 139135847
ethanolate;bis((NE,1Z)-2-hydroxy-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate);bis(oxygen(2-));bis(pyridine);bis(vanadium)
CID 139138213
((mu-bipyridine)bis-((E)-2-((2-aminoethylimino)methyl)phenolato-methanol-copper(ii)))diperchlorate
CID 139156217

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate?
The IUPAC name of dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate (CID 139156219) is dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate.
What is the SMILES notation for dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate?
The canonical SMILES for dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate is CO.CO.NCCC/N=C/c1ccccc1[O-].NCCC/N=C/c1ccccc1[O-].[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate?
The InChIKey is AJLBLWVIEMDQKH-TZEVFRPDSA-J. The full InChI is InChI=1S/2C10H14N2O.C10H8N2.2CH4O.2ClHO4.2Cu/c2*11-6-3-7-12-8-9-4-1-2-5-10(9)13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*1-2;2*2-1(3,4)5;;/h2*1-2,4-5,8,13H,3,6-7,11H2;1-8H;2*2H,1H3;2*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b2*12-8+;;;;;;;.
What are the key properties of dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate?
dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate has a molecular weight of 900.72 g/mol, XLogP of -7.10, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(2-(3-aminopropyliminomethyl)phenolate);methanol;4-pyridin-4-ylpyridine;diperchlorate is sourced from PubChem (CID 139156219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).