bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate

C24H40Br4Cl2N4NiO6 — CID 139073481

IUPACbis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate
SMILESCC(C)[NH2+]CC/N=C/c1cc(Br)cc(Br)c1[O-].CC(C)[NH2+]CC/N=C/c1cc(Br)cc(Br)c1[O-].O.O.O.O.[Cl-].[Cl-].[Ni+2]
InChIInChI=1S/2C12H16Br2N2O.2ClH.Ni.4H2O/c2*1-8(2)16-4-3-15-7-9-5-10(13)6-11(14)12(9)17;;;;;;;/h2*5-8,16-17H,3-4H2,1-2H3;2*1H;;4*1H2/q;;;;+2;;;;/p-2/b2*15-7+;;;;;;;
InChIKeySNVLSTWHFHENSO-OAZHIHKZSA-L
MW929.82 g/mol
LogP-5.94
Rot. Bonds10

About bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate

bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate (PubChem CID 139073481) has the molecular formula C24H40Br4Cl2N4NiO6 and a molecular weight of 929.82 g/mol. Its IUPAC name is bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate.

Molecular Properties

Compound Namebis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate
PubChem CID139073481
Molecular FormulaC24H40Br4Cl2N4NiO6
Molecular Weight929.82 g/mol
Exact Mass923.84
IUPAC Namebis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate
SMILESCC(C)[NH2+]CC/N=C/c1cc(Br)cc(Br)c1[O-].CC(C)[NH2+]CC/N=C/c1cc(Br)cc(Br)c1[O-].O.O.O.O.[Cl-].[Cl-].[Ni+2]
InChIInChI=1S/2C12H16Br2N2O.2ClH.Ni.4H2O/c2*1-8(2)16-4-3-15-7-9-5-10(13)6-11(14)12(9)17;;;;;;;/h2*5-8,16-17H,3-4H2,1-2H3;2*1H;;4*1H2/q;;;;+2;;;;/p-2/b2*15-7+;;;;;;;
InChIKeySNVLSTWHFHENSO-OAZHIHKZSA-L
XLogP-5.94
TPSA230.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500929.82
LogP ≤ 5-5.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trizinc;bis(acetonitrile);tetrakis(2,4-dibromo-6-(2-pyridin-2-ylethyliminomethyl)phenolate);diperchlorate
CID 139088645
zinc bis(2,4-dibromo-6-(cyclopropyliminomethyl)phenolate)
CID 139072224
2,4-dibromo-6-(ethyliminomethyl)phenol
CID 139079595
2,4-dibromo-6-[(2H-tetrazol-5-ylhydrazinylidene)methyl]phenolate
CID 7101775
copper bis(2,4,6-tribromophenolate)
CID 20521832
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethyl]benzenesulfonamide
CID 136934908
2,4-dibromo-6-[[3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]phenol
CID 139083032
copper;bis(2,4-dibromo-6-(naphthalen-1-yliminomethyl)phenolate);1,10-phenanthroline
CID 139073230
2,4-dibromo-6-(methyliminomethyl)aniline
CID 164843127
2-[(E)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;2-[(Z)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;iron(2+)
CID 24893463
copper;2-[(E)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate;2-[(Z)-(benzoylhydrazinylidene)methyl]-4,6-dibromophenolate
CID 24893930
2,4-dibromo-6-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenolate;2,4-dibromo-6-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenolate;iron(3+);chloride
CID 24893012

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate?
The IUPAC name of bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate (CID 139073481) is bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate.
What is the SMILES notation for bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate?
The canonical SMILES for bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate is CC(C)[NH2+]CC/N=C/c1cc(Br)cc(Br)c1[O-].CC(C)[NH2+]CC/N=C/c1cc(Br)cc(Br)c1[O-].O.O.O.O.[Cl-].[Cl-].[Ni+2].
What is the InChIKey of bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate?
The InChIKey is SNVLSTWHFHENSO-OAZHIHKZSA-L. The full InChI is InChI=1S/2C12H16Br2N2O.2ClH.Ni.4H2O/c2*1-8(2)16-4-3-15-7-9-5-10(13)6-11(14)12(9)17;;;;;;;/h2*5-8,16-17H,3-4H2,1-2H3;2*1H;;4*1H2/q;;;;+2;;;;/p-2/b2*15-7+;;;;;;;.
What are the key properties of bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate?
bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate has a molecular weight of 929.82 g/mol, XLogP of -5.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dibromo-6-[2-(propan-2-ylazaniumyl)ethyliminomethyl]phenolate);nickel(2+);dichloride;tetrahydrate is sourced from PubChem (CID 139073481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).