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

C21H20N6NiO5 — CID 139069474

IUPACbis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)
SMILESCO.[Ni+2].[O-][n+]1ccccc1[N-]c1cccc[n+]1[O-].[O-][n+]1ccccc1[N-]c1cccc[n+]1[O-]
InChIInChI=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
InChIKeyROSOSNRCDQKOSD-UHFFFAOYSA-N
MW495.12 g/mol
LogP2.19
Rot. Bonds4

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 Namebis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)
PubChem CID139069474
Molecular FormulaC21H20N6NiO5
Molecular Weight495.12 g/mol
Exact Mass494.08
IUPAC Namebis(bis(1-oxidopyridin-1-ium-2-yl)azanide);methanol;nickel(2+)
SMILESCO.[Ni+2].[O-][n+]1ccccc1[N-]c1cccc[n+]1[O-].[O-][n+]1ccccc1[N-]c1cccc[n+]1[O-]
InChIInChI=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
InChIKeyROSOSNRCDQKOSD-UHFFFAOYSA-N
XLogP2.19
TPSA156.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.12
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).