methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate

C37H40Cl2N10NiO9 — CID 139134155

IUPACmethanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate
SMILESC(=N/CCN(CC/N=C/c1c[nH]c(-c2ccccc2)n1)CC/N=C/c1c[nH]c(-c2ccccc2)n1)\c1c[nH]c(-c2ccccc2)n1.CO.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C36H36N10.CH4O.2ClHO4.Ni/c1-4-10-28(11-5-1)34-40-25-31(43-34)22-37-16-19-46(20-17-38-23-32-26-41-35(44-32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-36(45-33)30-14-8-3-9-15-30;1-2;2*2-1(3,4)5;/h1-15,22-27H,16-21H2,(H,40,43)(H,41,44)(H,42,45);2H,1H3;2*(H,2,3,4,5);/q;;;;+2/p-2/b37-22+,38-23+,39-24+;;;;
InChIKeyOHTLUPWIBGLNCW-SQONWQNPSA-L
MW898.39 g/mol
LogP-4.09
Rot. Bonds15

About methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate

methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate (PubChem CID 139134155) has the molecular formula C37H40Cl2N10NiO9 and a molecular weight of 898.39 g/mol. Its IUPAC name is methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate.

Molecular Properties

Compound Namemethanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate
PubChem CID139134155
Molecular FormulaC37H40Cl2N10NiO9
Molecular Weight898.39 g/mol
Exact Mass896.17
IUPAC Namemethanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate
SMILESC(=N/CCN(CC/N=C/c1c[nH]c(-c2ccccc2)n1)CC/N=C/c1c[nH]c(-c2ccccc2)n1)\c1c[nH]c(-c2ccccc2)n1.CO.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C36H36N10.CH4O.2ClHO4.Ni/c1-4-10-28(11-5-1)34-40-25-31(43-34)22-37-16-19-46(20-17-38-23-32-26-41-35(44-32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-36(45-33)30-14-8-3-9-15-30;1-2;2*2-1(3,4)5;/h1-15,22-27H,16-21H2,(H,40,43)(H,41,44)(H,42,45);2H,1H3;2*(H,2,3,4,5);/q;;;;+2/p-2/b37-22+,38-23+,39-24+;;;;
InChIKeyOHTLUPWIBGLNCW-SQONWQNPSA-L
XLogP-4.09
TPSA331.07 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.39
LogP ≤ 5-4.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate with MolForge

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Related Compounds

iron(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate
CID 139133632
cobalt(2+);methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate
CID 139133633
zinc;methanol;2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;dinitrate
CID 139133634
tris(1-(1-hexyl-4-methylimidazol-2-yl)-N-[(1R)-1-phenylethyl]methanimine);iron(2+);diperchlorate
CID 139170267
(C29H29N5)2Fe2(OH)2(ClO4)2
CID 168302834
iron(4+);bis(N-methyl-2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethanamine);diperchlorate
CID 168344043
N-[(2S)-butan-2-yl]-N-[[5-[4-[4-(2-butyl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]methyl]pent-1-en-2-amine;but-1-en-2-amine;ethane;ethenamine;ethene;N-ethenylpropan-1-amine;methane;methanol
CID 145670865
2,5-dimethyl-4,5-dihydro-1H-imidazole;2-ethyl-5-methyl-1H-imidazole;guanidine;5-methyl-4,5-dihydro-1H-imidazole;2-methyl-1H-imidazole;5-methyl-2-phenyl-4,5-dihydro-1H-imidazole;2-phenyl-4,5-dihydro-1H-imidazole;1,4,5,6-tetrahydropyrimidine
CID 157300238
1-benzyl-2-methylpyrrole;2,5-dimethyl-1H-imidazole;methane;2-methyl-1H-imidazole;5-methyl-2-phenyl-1H-imidazole;2-methyl-1H-pyrrole;2-phenyl-1H-imidazole
CID 157667382
1-benzyl-2-methylimidazole;2-ethyl-1H-imidazole;2-ethyl-5-methyl-1H-imidazole;2-heptadecyl-1H-imidazole;1H-imidazole;2-methyl-1H-imidazole;5-methyl-2-phenyl-1H-imidazole;2-phenyl-1H-imidazole;2-undecyl-1H-imidazole
CID 159396796
2-benzyl-5-phenyl-1H-imidazole;2-phenyl-1H-imidazole;2-undecyl-1H-imidazole
CID 161219728
1-benzyl-2-phenylimidazole;2-heptadecyl-1H-imidazole;2-methyl-1H-imidazole;5-methyl-2-phenyl-1H-imidazole;2-phenyl-1H-imidazole;2-undecyl-1H-imidazole
CID 175299217

Frequently Asked Questions

What is the IUPAC name of methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate?
The IUPAC name of methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate (CID 139134155) is methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate.
What is the SMILES notation for methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate?
The canonical SMILES for methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate is C(=N/CCN(CC/N=C/c1c[nH]c(-c2ccccc2)n1)CC/N=C/c1c[nH]c(-c2ccccc2)n1)\c1c[nH]c(-c2ccccc2)n1.CO.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate?
The InChIKey is OHTLUPWIBGLNCW-SQONWQNPSA-L. The full InChI is InChI=1S/C36H36N10.CH4O.2ClHO4.Ni/c1-4-10-28(11-5-1)34-40-25-31(43-34)22-37-16-19-46(20-17-38-23-32-26-41-35(44-32)29-12-6-2-7-13-29)21-18-39-24-33-27-42-36(45-33)30-14-8-3-9-15-30;1-2;2*2-1(3,4)5;/h1-15,22-27H,16-21H2,(H,40,43)(H,41,44)(H,42,45);2H,1H3;2*(H,2,3,4,5);/q;;;;+2/p-2/b37-22+,38-23+,39-24+;;;;.
What are the key properties of methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate?
methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate has a molecular weight of 898.39 g/mol, XLogP of -4.09, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;nickel(2+);2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]-N,N-bis[2-[(2-phenyl-1H-imidazol-4-yl)methylideneamino]ethyl]ethanamine;diperchlorate is sourced from PubChem (CID 139134155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).