2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate

C48H55ClN6NiO8 — CID 139083818

IUPAC2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate
SMILESCO.CO.Cc1cc(C=NCc2ccccn2)c([O-])c(C[NH+](CCN(Cc2ccccc2)Cc2cc(C)cc(/C=N/Cc3ccccn3)c2[O-])Cc2ccccc2)c1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C46H48N6O2.2CH4O.ClHO4.Ni/c1-35-23-39(27-47-29-43-17-9-11-19-49-43)45(53)41(25-35)33-51(31-37-13-5-3-6-14-37)21-22-52(32-38-15-7-4-8-16-38)34-42-26-36(2)24-40(46(42)54)28-48-30-44-18-10-12-20-50-44;2*1-2;2-1(3,4)5;/h3-20,23-28,53-54H,21-22,29-34H2,1-2H3;2*2H,1H3;(H,2,3,4,5);/q;;;;+2/p-2/b47-27+,48-28?;;;;
InChIKeyYGZLSARPRMORIL-OYZMSYANSA-L
MW938.15 g/mol
LogP0.22
Rot. Bonds17

About 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate

2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate (PubChem CID 139083818) has the molecular formula C48H55ClN6NiO8 and a molecular weight of 938.15 g/mol. Its IUPAC name is 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate.

Molecular Properties

Compound Name2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate
PubChem CID139083818
Molecular FormulaC48H55ClN6NiO8
Molecular Weight938.15 g/mol
Exact Mass936.31
IUPAC Name2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate
SMILESCO.CO.Cc1cc(C=NCc2ccccn2)c([O-])c(C[NH+](CCN(Cc2ccccc2)Cc2cc(C)cc(/C=N/Cc3ccccn3)c2[O-])Cc2ccccc2)c1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C46H48N6O2.2CH4O.ClHO4.Ni/c1-35-23-39(27-47-29-43-17-9-11-19-49-43)45(53)41(25-35)33-51(31-37-13-5-3-6-14-37)21-22-52(32-38-15-7-4-8-16-38)34-42-26-36(2)24-40(46(42)54)28-48-30-44-18-10-12-20-50-44;2*1-2;2-1(3,4)5;/h3-20,23-28,53-54H,21-22,29-34H2,1-2H3;2*2H,1H3;(H,2,3,4,5);/q;;;;+2/p-2/b47-27+,48-28?;;;;
InChIKeyYGZLSARPRMORIL-OYZMSYANSA-L
XLogP0.22
TPSA237.00 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.15
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate with MolForge

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Related Compounds

2,6-Bis({[(2-hydroxyphenyl)methyl]-(2-pyridinylmethyl)amino}methyl)-4-methylphenol
CID 12989395
2-[[(3,5-Dimethyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenolate;bis(propan-2-olate);zirconium(4+)
CID 139039284
2-[[(2-Hydroxy-3,5-dimethylphenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]-4,6-dimethylphenol
CID 139039287
cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
CID 139041312
oxo (N,N'-bis(2-hydroxybenzyl)-N-(methyl)-N'-(pyridylmethyl)-1,3-propanodiamine)-vanadium (IV) hemihydrate
CID 139057303
Cobalt(2+);bis(2,4-diiodo-6-[(pyridin-2-ylmethylamino)methyl]phenolate);methanol
CID 139141631
2-[[Bis[(3,5-dimethyl-2-oxidophenyl)methyl]amino]methyl]-4,6-dimethylphenolate;cobalt(3+);2-pyridin-2-ylpyridine
CID 139142385
Cobalt(3+);bis(2-[(pyridin-2-ylmethylamino)methyl]phenolate);perchlorate
CID 139152391
((mu-bipyridine)bis-((E)-2-((2-aminoethylimino)methyl)phenolato-methanol-copper(ii)))diperchlorate
CID 139156217
Bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide
CID 139166365
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;manganese(3+);methanol;methanolate
CID 139167409
2,4-Ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium
CID 139167926

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate?
The IUPAC name of 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate (CID 139083818) is 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate.
What is the SMILES notation for 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate?
The canonical SMILES for 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate is CO.CO.Cc1cc(C=NCc2ccccn2)c([O-])c(C[NH+](CCN(Cc2ccccc2)Cc2cc(C)cc(/C=N/Cc3ccccn3)c2[O-])Cc2ccccc2)c1.[Ni+2].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate?
The InChIKey is YGZLSARPRMORIL-OYZMSYANSA-L. The full InChI is InChI=1S/C46H48N6O2.2CH4O.ClHO4.Ni/c1-35-23-39(27-47-29-43-17-9-11-19-49-43)45(53)41(25-35)33-51(31-37-13-5-3-6-14-37)21-22-52(32-38-15-7-4-8-16-38)34-42-26-36(2)24-40(46(42)54)28-48-30-44-18-10-12-20-50-44;2*1-2;2-1(3,4)5;/h3-20,23-28,53-54H,21-22,29-34H2,1-2H3;2*2H,1H3;(H,2,3,4,5);/q;;;;+2/p-2/b47-27+,48-28?;;;;.
What are the key properties of 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate?
2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate has a molecular weight of 938.15 g/mol, XLogP of 0.22, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl-[2-[benzyl-[[5-methyl-2-oxido-3-(pyridin-2-ylmethyliminomethyl)phenyl]methyl]amino]ethyl]azaniumyl]methyl]-4-methyl-6-(pyridin-2-ylmethyliminomethyl)phenolate;methanol;nickel(2+);perchlorate is sourced from PubChem (CID 139083818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).