bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate

C20H28Cl2N8NiO2 — CID 139069737

IUPACbis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate
SMILESO.O.[Cl-].[Cl-].[Ni+2].c1ccc(CNCc2c[nH]cn2)nc1.c1ccc(CNCc2c[nH]cn2)nc1
InChIInChI=1S/2C10H12N4.2ClH.Ni.2H2O/c2*1-2-4-13-9(3-1)5-11-6-10-7-12-8-14-10;;;;;/h2*1-4,7-8,11H,5-6H2,(H,12,14);2*1H;;2*1H2/q;;;;+2;;/p-2
InChIKeyFBJUCOXDFFZTGL-UHFFFAOYSA-L
MW542.10 g/mol
LogP-5.45
Rot. Bonds8

About bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate

bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate (PubChem CID 139069737) has the molecular formula C20H28Cl2N8NiO2 and a molecular weight of 542.10 g/mol. Its IUPAC name is bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate.

Molecular Properties

Compound Namebis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate
PubChem CID139069737
Molecular FormulaC20H28Cl2N8NiO2
Molecular Weight542.10 g/mol
Exact Mass540.11
IUPAC Namebis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate
SMILESO.O.[Cl-].[Cl-].[Ni+2].c1ccc(CNCc2c[nH]cn2)nc1.c1ccc(CNCc2c[nH]cn2)nc1
InChIInChI=1S/2C10H12N4.2ClH.Ni.2H2O/c2*1-2-4-13-9(3-1)5-11-6-10-7-12-8-14-10;;;;;/h2*1-4,7-8,11H,5-6H2,(H,12,14);2*1H;;2*1H2/q;;;;+2;;/p-2
InChIKeyFBJUCOXDFFZTGL-UHFFFAOYSA-L
XLogP-5.45
TPSA170.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.10
LogP ≤ 5-5.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

bis(acetonitrile);N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;iron(3+);bis(trifluoromethanesulfonate)
CID 168343660
2-[4-[2-(6-methyl-2-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl]-2-pyridinyl]-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 170783907
copper;bis(1H-imidazole);2-pyridin-2-ylpyridine;dibromide
CID 139067251
Tris[2,5-bis(1H-benzimidazol-2-yl)pyridinato-kappa^2^N^1^,N^2^]cobalt(III) dihydrate
CID 139069314
(Ethylenediamine-kappa^2^N,N)bis[2-(pyridin-2-yl-kappaN)-1,3-imidazol-1-ido-kappaN^1^]cobalt(III) nitrate monohydrate
CID 139084452
copper;acetonitrile;2-(1H-imidazol-4-yl)-N,N-bis(pyridin-2-ylmethyl)ethanamine;diperchlorate
CID 139127349
Bis(2,6-di(imidazol-3-id-2-yl)pyridine);bis(iron(3+));bis(tetraethylazanium);disulfide
CID 139132231
copper;acetonitrile;N'-[(1-methylimidazol-2-yl)methyl]-N,N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;diperchlorate
CID 139159336
2-(1H-imidazol-2-yl)-1H-imidazole;osmium(2+);bis(2-pyridin-2-ylpyridine);diperchlorate
CID 139166549
copper;zinc;tetrakis(acetonitrile);N-[[5-[[bis(pyridin-2-ylmethyl)amino]methyl]imidazol-3-id-4-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;triperchlorate
CID 139183809
2-(1H-imidazol-2-yl)imidazol-3-ide;bis(2-pyridin-2-ylpyridine);ruthenium(2+);azide;hydrate
CID 168338123
data_Rubim_OH2_2
CID 168342947

Frequently Asked Questions

What is the IUPAC name of bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate?
The IUPAC name of bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate (CID 139069737) is bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate.
What is the SMILES notation for bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate?
The canonical SMILES for bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate is O.O.[Cl-].[Cl-].[Ni+2].c1ccc(CNCc2c[nH]cn2)nc1.c1ccc(CNCc2c[nH]cn2)nc1.
What is the InChIKey of bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate?
The InChIKey is FBJUCOXDFFZTGL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H12N4.2ClH.Ni.2H2O/c2*1-2-4-13-9(3-1)5-11-6-10-7-12-8-14-10;;;;;/h2*1-4,7-8,11H,5-6H2,(H,12,14);2*1H;;2*1H2/q;;;;+2;;/p-2.
What are the key properties of bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate?
bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate has a molecular weight of 542.10 g/mol, XLogP of -5.45, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(1H-imidazol-4-ylmethyl)-1-pyridin-2-ylmethanamine);nickel(2+);dichloride;dihydrate is sourced from PubChem (CID 139069737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).