2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate

C26H35N6Ni2O4S2 — CID 139154466

IUPAC2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate
SMILESCC(=O)[O-].CCN(CCN(C)C)Cc1cc(C)cc(/C=N/Cc2ccccn2)c1[O-].C[O-].[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+3]
InChIInChI=1S/C21H30N4O.C2H4O2.2CNS.CH3O.2Ni/c1-5-25(11-10-24(3)4)16-19-13-17(2)12-18(21(19)26)14-22-15-20-8-6-7-9-23-20;1-2(3)4;2*2-1-3;1-2;;/h6-9,12-14,26H,5,10-11,15-16H2,1-4H3;1H3,(H,3,4);;;1H3;;/q;;3*-1;+2;+3/p-2/b22-14+;;;;;;
InChIKeyPTIJDFKWAQIQCT-FCXDQJNLSA-L
MW677.12 g/mol
LogP1.51
Rot. Bonds9

About 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate

2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate (PubChem CID 139154466) has the molecular formula C26H35N6Ni2O4S2 and a molecular weight of 677.12 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate.

Molecular Properties

Compound Name2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate
PubChem CID139154466
Molecular FormulaC26H35N6Ni2O4S2
Molecular Weight677.12 g/mol
Exact Mass675.09
IUPAC Name2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate
SMILESCC(=O)[O-].CCN(CCN(C)C)Cc1cc(C)cc(/C=N/Cc2ccccn2)c1[O-].C[O-].[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+3]
InChIInChI=1S/C21H30N4O.C2H4O2.2CNS.CH3O.2Ni/c1-5-25(11-10-24(3)4)16-19-13-17(2)12-18(21(19)26)14-22-15-20-8-6-7-9-23-20;1-2(3)4;2*2-1-3;1-2;;/h6-9,12-14,26H,5,10-11,15-16H2,1-4H3;1H3,(H,3,4);;;1H3;;/q;;3*-1;+2;+3/p-2/b22-14+;;;;;;
InChIKeyPTIJDFKWAQIQCT-FCXDQJNLSA-L
XLogP1.51
TPSA162.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.12
LogP ≤ 51.51
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'}

Analyze 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate 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

2-[[(3,5-Dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)
CID 139039284
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-[[2-(Dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(2-pyridin-2-ylethyliminomethyl)phenolate;bis(nickel(2+));diacetate;isothiocyanate
CID 139155755
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
ZINC;iron(4+);methanolate;4-methyl-2-[(6-methyl-1,4-diazepan-6-yl)iminomethyl]-6-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;acetate;perchlorate
CID 168337068
Iron(4+);methanol;2-[[5-methyl-2-oxido-3-[[propan-2-yl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl-(pyridin-2-ylmethyl)amino]acetate;nickel(3+);diacetate;hexafluorophosphate
CID 168337590
Oxidanium;2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-6-[[bis(pyridin-2-ylmethyl)amino]methyl]-4-methylphenolate;iron(4+);manganese(3+);diacetate;diperchlorate;hydrate
CID 168337801
Iron(5+);4-methyl-2-[[2-[(5-methyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;perchlorate
CID 168337839
4-Methyl-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-6-(2-pyridin-2-ylethyliminomethyl)phenolate;nickel(2+);nickel(3+);diacetate;isothiocyanate
CID 168347488
Oxidanium;2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-[(pyridin-2-ylmethylamino)methyl]phenolate;methanol;nickel(2+);nickel(3+);diacetate;hexafluorophosphate
CID 168347521

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate?
The IUPAC name of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate (CID 139154466) is 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate.
What is the SMILES notation for 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate?
The canonical SMILES for 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate is CC(=O)[O-].CCN(CCN(C)C)Cc1cc(C)cc(/C=N/Cc2ccccn2)c1[O-].C[O-].[N-]=C=S.[N-]=C=S.[Ni+2].[Ni+3].
What is the InChIKey of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate?
The InChIKey is PTIJDFKWAQIQCT-FCXDQJNLSA-L. The full InChI is InChI=1S/C21H30N4O.C2H4O2.2CNS.CH3O.2Ni/c1-5-25(11-10-24(3)4)16-19-13-17(2)12-18(21(19)26)14-22-15-20-8-6-7-9-23-20;1-2(3)4;2*2-1-3;1-2;;/h6-9,12-14,26H,5,10-11,15-16H2,1-4H3;1H3,(H,3,4);;;1H3;;/q;;3*-1;+2;+3/p-2/b22-14+;;;;;;.
What are the key properties of 2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate?
2-[[2-(dimethylamino)ethyl-ethylamino]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate has a molecular weight of 677.12 g/mol, XLogP of 1.51, 9 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-(pyridin-2-ylmethyliminomethyl)phenolate;methanolate;nickel(2+);nickel(3+);acetate;diisothiocyanate is sourced from PubChem (CID 139154466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).