2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate

C28H41N5Ni2O6S — CID 139155763

IUPAC2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate
SMILESCC(=O)[O-].CC(=O)[O-].CCN(CC)CCN(C)Cc1cc(C)cc(/C=N/CCc2ccccn2)c1[O-].O.[N-]=C=S.[Ni+2].[Ni+2]
InChIInChI=1S/C23H34N4O.2C2H4O2.CNS.2Ni.H2O/c1-5-27(6-2)14-13-26(4)18-21-16-19(3)15-20(23(21)28)17-24-12-10-22-9-7-8-11-25-22;2*1-2(3)4;2-1-3;;;/h7-9,11,15-17,28H,5-6,10,12-14,18H2,1-4H3;2*1H3,(H,3,4);;;;1H2/q;;;-1;2*+2;/p-3/b24-17+;;;;;;
InChIKeyCFRJBAPVQWATKV-ZIILGKHYSA-K
MW693.12 g/mol
LogP0.24
Rot. Bonds11

About 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate

2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate (PubChem CID 139155763) has the molecular formula C28H41N5Ni2O6S and a molecular weight of 693.12 g/mol. Its IUPAC name is 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate.

Molecular Properties

Compound Name2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate
PubChem CID139155763
Molecular FormulaC28H41N5Ni2O6S
Molecular Weight693.12 g/mol
Exact Mass691.15
IUPAC Name2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate
SMILESCC(=O)[O-].CC(=O)[O-].CCN(CC)CCN(C)Cc1cc(C)cc(/C=N/CCc2ccccn2)c1[O-].O.[N-]=C=S.[Ni+2].[Ni+2]
InChIInChI=1S/C23H34N4O.2C2H4O2.CNS.2Ni.H2O/c1-5-27(6-2)14-13-26(4)18-21-16-19(3)15-20(23(21)28)17-24-12-10-22-9-7-8-11-25-22;2*1-2(3)4;2-1-3;;;/h7-9,11,15-17,28H,5-6,10,12-14,18H2,1-4H3;2*1H3,(H,3,4);;;;1H2/q;;;-1;2*+2;/p-3/b24-17+;;;;;;
InChIKeyCFRJBAPVQWATKV-ZIILGKHYSA-K
XLogP0.24
TPSA188.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.12
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Copper;2-[[(3-tert-butyl-2-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-6-(trifluoromethyl)phenolate;acetate
CID 139170909
2-[[(3,5-Dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)
CID 139039284
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(propan-2-olate);zirconium(4+)
CID 139039285
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139039286
(2,2'-Bipyridine-kappa^2^N,N')[3-(2-oxidobenzylideneamino)propanoato-kappa^3^O,N,O']copper(II) dihydrate
CID 139072899
[Ti{(2-C5H4N)CH2N{2-O-3,5-C6H3(t-Bu)2}2}(NMe2)2]
CID 139096121
Di(2-picolyl)(2-hydroxylato-3,5-di-tert-butyl-benzyl)amin-zink-acetat
CID 139133615
2-[[Bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine
CID 139142385
2-[[2-(Dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate
CID 139154466
2-[[2-(Dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate
CID 139155755
Dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
CID 139157496
2-Tert-butyl-6-[[(3-tert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;molybdenum;bis(oxygen(2-))
CID 139161572

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate?
The IUPAC name of 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate (CID 139155763) is 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate.
What is the SMILES notation for 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate?
The canonical SMILES for 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate is CC(=O)[O-].CC(=O)[O-].CCN(CC)CCN(C)Cc1cc(C)cc(/C=N/CCc2ccccn2)c1[O-].O.[N-]=C=S.[Ni+2].[Ni+2].
What is the InChIKey of 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate?
The InChIKey is CFRJBAPVQWATKV-ZIILGKHYSA-K. The full InChI is InChI=1S/C23H34N4O.2C2H4O2.CNS.2Ni.H2O/c1-5-27(6-2)14-13-26(4)18-21-16-19(3)15-20(23(21)28)17-24-12-10-22-9-7-8-11-25-22;2*1-2(3)4;2-1-3;;;/h7-9,11,15-17,28H,5-6,10,12-14,18H2,1-4H3;2*1H3,(H,3,4);;;;1H2/q;;;-1;2*+2;/p-3/b24-17+;;;;;;.
What are the key properties of 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate?
2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate has a molecular weight of 693.12 g/mol, XLogP of 0.24, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate is sourced from PubChem (CID 139155763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).