copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate

C30H34CuN20Ni2O16 — CID 139138834

IUPACcopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].OCc1cccc(CO)n1.OCc1cccc(CO)n1.[Cu+2].[H]/N=C(/N=C(\[NH-])n1cccn1)n1cccn1.[H]/N=C(/N=C(\[NH-])n1cccn1)n1cccn1.[Ni+2].[Ni+2]
InChIInChI=1S/2C8H8N7.2C7H9NO2.Cu.4NO3.2Ni/c2*9-7(14-5-1-3-11-14)13-8(10)15-6-2-4-12-15;2*9-4-6-2-1-3-7(5-10)8-6;;4*2-1(3)4;;/h2*1-6H,(H2-,9,10,13);2*1-3,9-10H,4-5H2;;;;;;;/q2*-1;;;+2;4*-1;2*+2
InChIKeyQVKUQLFBILCALN-UHFFFAOYSA-N
MW1111.66 g/mol
LogP0.81
Rot. Bonds4

About copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate

copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate (PubChem CID 139138834) has the molecular formula C30H34CuN20Ni2O16 and a molecular weight of 1111.66 g/mol. Its IUPAC name is copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate.

Molecular Properties

Compound Namecopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate
PubChem CID139138834
Molecular FormulaC30H34CuN20Ni2O16
Molecular Weight1111.66 g/mol
Exact Mass1109.05
IUPAC Namecopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].OCc1cccc(CO)n1.OCc1cccc(CO)n1.[Cu+2].[H]/N=C(/N=C(\[NH-])n1cccn1)n1cccn1.[H]/N=C(/N=C(\[NH-])n1cccn1)n1cccn1.[Ni+2].[Ni+2]
InChIInChI=1S/2C8H8N7.2C7H9NO2.Cu.4NO3.2Ni/c2*9-7(14-5-1-3-11-14)13-8(10)15-6-2-4-12-15;2*9-4-6-2-1-3-7(5-10)8-6;;4*2-1(3)4;;/h2*1-6H,(H2-,9,10,13);2*1-3,9-10H,4-5H2;;;;;;;/q2*-1;;;+2;4*-1;2*+2
InChIKeyQVKUQLFBILCALN-UHFFFAOYSA-N
XLogP0.81
TPSA562.80 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds4
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.66
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate?
The IUPAC name of copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate (CID 139138834) is copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate.
What is the SMILES notation for copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate?
The canonical SMILES for copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].OCc1cccc(CO)n1.OCc1cccc(CO)n1.[Cu+2].[H]/N=C(/N=C(\[NH-])n1cccn1)n1cccn1.[H]/N=C(/N=C(\[NH-])n1cccn1)n1cccn1.[Ni+2].[Ni+2].
What is the InChIKey of copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate?
The InChIKey is QVKUQLFBILCALN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H8N7.2C7H9NO2.Cu.4NO3.2Ni/c2*9-7(14-5-1-3-11-14)13-8(10)15-6-2-4-12-15;2*9-4-6-2-1-3-7(5-10)8-6;;4*2-1(3)4;;/h2*1-6H,(H2-,9,10,13);2*1-3,9-10H,4-5H2;;;;;;;/q2*-1;;;+2;4*-1;2*+2.
What are the key properties of copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate?
copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate has a molecular weight of 1111.66 g/mol, XLogP of 0.81, 4 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for copper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(nickel(2+));bis([(E)-N-(pyrazole-1-carboximidoyl)-C-pyrazol-1-ylcarbonimidoyl]azanide);tetranitrate is sourced from PubChem (CID 139138834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).