2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate

C27H37N5Ni2O5S — CID 139155755

IUPAC2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate
SMILESCC(=O)[O-].CC(=O)[O-].CCN(CCN(C)C)Cc1cc(C)cc(/C=N/CCc2ccccn2)c1[O-].[N-]=C=S.[Ni+2].[Ni+2]
InChIInChI=1S/C22H32N4O.2C2H4O2.CNS.2Ni/c1-5-26(13-12-25(3)4)17-20-15-18(2)14-19(22(20)27)16-23-11-9-21-8-6-7-10-24-21;2*1-2(3)4;2-1-3;;/h6-8,10,14-16,27H,5,9,11-13,17H2,1-4H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3/b23-16+;;;;;
InChIKeyAWHZHQFDYSTQNP-MKTVGFTLSA-K
MW661.08 g/mol
LogP0.67
Rot. Bonds10

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

2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate (PubChem CID 139155755) has the molecular formula C27H37N5Ni2O5S and a molecular weight of 661.08 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate.

Molecular Properties

Compound Name2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate
PubChem CID139155755
Molecular FormulaC27H37N5Ni2O5S
Molecular Weight661.08 g/mol
Exact Mass659.12
IUPAC Name2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate
SMILESCC(=O)[O-].CC(=O)[O-].CCN(CCN(C)C)Cc1cc(C)cc(/C=N/CCc2ccccn2)c1[O-].[N-]=C=S.[Ni+2].[Ni+2]
InChIInChI=1S/C22H32N4O.2C2H4O2.CNS.2Ni/c1-5-26(13-12-25(3)4)17-20-15-18(2)14-19(22(20)27)16-23-11-9-21-8-6-7-10-24-21;2*1-2(3)4;2-1-3;;/h6-8,10,14-16,27H,5,9,11-13,17H2,1-4H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3/b23-16+;;;;;
InChIKeyAWHZHQFDYSTQNP-MKTVGFTLSA-K
XLogP0.67
TPSA157.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.08
LogP ≤ 50.67
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(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate;cobalt(3+);(Z)-4-oxopent-2-en-2-olate;perchlorate
CID 139141417
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-(Diethylamino)ethyl-methylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate;hydrate
CID 139155763
Dizinc;2,6-bis[[2-methoxyethyl(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;diacetate;hexafluorophosphate
CID 139157496

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate?
The IUPAC name of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate (CID 139155755) is 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate.
What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate?
The canonical SMILES for 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate is CC(=O)[O-].CC(=O)[O-].CCN(CCN(C)C)Cc1cc(C)cc(/C=N/CCc2ccccn2)c1[O-].[N-]=C=S.[Ni+2].[Ni+2].
What is the InChIKey of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate?
The InChIKey is AWHZHQFDYSTQNP-MKTVGFTLSA-K. The full InChI is InChI=1S/C22H32N4O.2C2H4O2.CNS.2Ni/c1-5-26(13-12-25(3)4)17-20-15-18(2)14-19(22(20)27)16-23-11-9-21-8-6-7-10-24-21;2*1-2(3)4;2-1-3;;/h6-8,10,14-16,27H,5,9,11-13,17H2,1-4H3;2*1H3,(H,3,4);;;/q;;;-1;2*+2/p-3/b23-16+;;;;;.
What are the key properties of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate?
2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate has a molecular weight of 661.08 g/mol, XLogP of 0.67, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate is sourced from PubChem (CID 139155755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).