Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)

C₂₁H₂₀N₆NiO₅ — CID 139069474

About Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)

Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+) (PubChem CID 139069474) has the molecular formula C₂₁H₂₀N₆NiO₅ and a molecular weight of 495.12 g/mol. Its IUPAC name is bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+).

Molecular Properties

• Compound Name: Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)
• PubChem CID: 139069474
• Molecular Formula: C₂₁H₂₀N₆NiO₅
• Molecular Weight: 495.12 g/mol
• Exact Mass: 494.08
• IUPAC Name: bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)
• SMILES: CO.[Ni+2].[O-][n+]1ccccc1[N-]c1cccc[n+]1[O-].[O-][n+]1ccccc1[N-]c1cccc[n+]1[O-]
• InChI: InChI=1S/2C10H8N3O2.CH4O.Ni/c2*14-12-7-3-1-5-9(12)11-10-6-2-4-8-13(10)15;1-2;/h2*1-8H;2H,1H3;/q2*-1;;+2
• InChIKey: ROSOSNRCDQKOSD-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 156.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.12
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)?

The IUPAC name of Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+) (CID 139069474) is bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+).

What is the SMILES notation for Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)?

The canonical SMILES for Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+) is CO.[Ni+2].[O-][n+]1ccccc1[N-]c1cccc[n+]1[O-].[O-][n+]1ccccc1[N-]c1cccc[n+]1[O-].

What is the InChIKey of Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)?

The InChIKey is ROSOSNRCDQKOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H8N3O2.CH4O.Ni/c2*14-12-7-3-1-5-9(12)11-10-6-2-4-8-13(10)15;1-2;/h2*1-8H;2H,1H3;/q2*-1;;+2.

What are the key properties of Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)?

Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+) has a molecular weight of 495.12 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+) is sourced from PubChem (CID 139069474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139069474 — identifiers, structure, computed properties (public domain)

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