tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate

C52H80N24Ni4O24 — CID 139156513

IUPACtetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate
SMILESCC(=N\O)/C([O-])=N/N=C(N)c1ccccn1.CC(=N\O)/C([O-])=N/N=C(\N)c1ccccn1.CC(=N\O)/C([O-])=N/N=C(\N)c1ccccn1.CC(=N\O)/C([O-])=N/N=C(\N)c1ccccn1.CCOCC.CCOCC.CCOCC.CCOCC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/4C9H11N5O2.4C4H10O.4NO3.4Ni/c4*1-6(14-16)9(15)13-12-8(10)7-4-2-3-5-11-7;4*1-3-5-4-2;4*2-1(3)4;;;;/h4*2-5,16H,1H3,(H2,10,12)(H,13,15);4*3-4H2,1-2H3;;;;;;;;/q;;;;;;;;4*-1;4*+2/p-4/b4*14-6+;;;;;;;;;;;;
InChIKeyJHOHWSJFONJALS-AUMPFXIWSA-J
MW1660.13 g/mol
LogP0.45
Rot. Bonds20

About tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate

tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate (PubChem CID 139156513) has the molecular formula C52H80N24Ni4O24 and a molecular weight of 1660.13 g/mol. Its IUPAC name is tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate.

Molecular Properties

Compound Nametetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate
PubChem CID139156513
Molecular FormulaC52H80N24Ni4O24
Molecular Weight1660.13 g/mol
Exact Mass1656.32
IUPAC Nametetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate
SMILESCC(=N\O)/C([O-])=N/N=C(N)c1ccccn1.CC(=N\O)/C([O-])=N/N=C(\N)c1ccccn1.CC(=N\O)/C([O-])=N/N=C(\N)c1ccccn1.CC(=N\O)/C([O-])=N/N=C(\N)c1ccccn1.CCOCC.CCOCC.CCOCC.CCOCC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].[Ni+2].[Ni+2].[Ni+2]
InChIInChI=1S/4C9H11N5O2.4C4H10O.4NO3.4Ni/c4*1-6(14-16)9(15)13-12-8(10)7-4-2-3-5-11-7;4*1-3-5-4-2;4*2-1(3)4;;;;/h4*2-5,16H,1H3,(H2,10,12)(H,13,15);4*3-4H2,1-2H3;;;;;;;;/q;;;;;;;;4*-1;4*+2/p-4/b4*14-6+;;;;;;;;;;;;
InChIKeyJHOHWSJFONJALS-AUMPFXIWSA-J
XLogP0.45
TPSA778.84 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001660.13
LogP ≤ 50.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate?
The IUPAC name of tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate (CID 139156513) is tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate.
What is the SMILES notation for tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate?
The canonical SMILES for tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate is CC(=N\O)/C([O-])=N/N=C(N)c1ccccn1.CC(=N\O)/C([O-])=N/N=C(\N)c1ccccn1.CC(=N\O)/C([O-])=N/N=C(\N)c1ccccn1.CC(=N\O)/C([O-])=N/N=C(\N)c1ccccn1.CCOCC.CCOCC.CCOCC.CCOCC.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].[Ni+2].[Ni+2].[Ni+2].
What is the InChIKey of tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate?
The InChIKey is JHOHWSJFONJALS-AUMPFXIWSA-J. The full InChI is InChI=1S/4C9H11N5O2.4C4H10O.4NO3.4Ni/c4*1-6(14-16)9(15)13-12-8(10)7-4-2-3-5-11-7;4*1-3-5-4-2;4*2-1(3)4;;;;/h4*2-5,16H,1H3,(H2,10,12)(H,13,15);4*3-4H2,1-2H3;;;;;;;;/q;;;;;;;;4*-1;4*+2/p-4/b4*14-6+;;;;;;;;;;;;.
What are the key properties of tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate?
tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate has a molecular weight of 1660.13 g/mol, XLogP of 0.45, 20 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((NZ,1Z,2E)-N-[amino(pyridin-2-yl)methylidene]-2-hydroxyiminopropanehydrazonate);ethoxyethane;tetrakis(nickel(2+));tetranitrate is sourced from PubChem (CID 139156513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).