dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate

C36H28Cu2N8O6 — CID 139150128

About dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate

dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate (PubChem CID 139150128) has the molecular formula C36H28Cu2N8O6 and a molecular weight of 795.76 g/mol. Its IUPAC name is dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate.

Molecular Properties

• Compound Name: dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate
• PubChem CID: 139150128
• Molecular Formula: C36H28Cu2N8O6
• Molecular Weight: 795.76 g/mol
• Exact Mass: 794.07
• IUPAC Name: dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate
• SMILES: O.O.[Cu+2].[Cu+2].[O-]/C(=N/c1cccc(/N=C(/[O-])c2ccccn2)c1)c1ccccn1.[O-]/C(=N/c1cccc(/N=C(/[O-])c2ccccn2)c1)c1ccccn1
• InChI: InChI=1S/2C18H14N4O2.2Cu.2H2O/c2*23-17(15-8-1-3-10-19-15)21-13-6-5-7-14(12-13)22-18(24)16-9-2-4-11-20-16;;;;/h2*1-12H,(H,21,23)(H,22,24);;;2*1H2/q;;2*+2;;/p-4
• InChIKey: VJJRRNRSXQSOES-UHFFFAOYSA-J
• XLogP: 1.05
• TPSA: 256.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.76
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate?

The IUPAC name of dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate (CID 139150128) is dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate.

What is the SMILES notation for dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate?

The canonical SMILES for dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate is O.O.[Cu+2].[Cu+2].[O-]/C(=N/c1cccc(/N=C(/[O-])c2ccccn2)c1)c1ccccn1.[O-]/C(=N/c1cccc(/N=C(/[O-])c2ccccn2)c1)c1ccccn1.

What is the InChIKey of dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate?

The InChIKey is VJJRRNRSXQSOES-UHFFFAOYSA-J. The full InChI is InChI=1S/2C18H14N4O2.2Cu.2H2O/c2*23-17(15-8-1-3-10-19-15)21-13-6-5-7-14(12-13)22-18(24)16-9-2-4-11-20-16;;;;/h2*1-12H,(H,21,23)(H,22,24);;;2*1H2/q;;2*+2;;/p-4.

What are the key properties of dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate?

dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate has a molecular weight of 795.76 g/mol, XLogP of 1.05, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dicopper;bis(N-[3-[[oxido(pyridin-2-yl)methylidene]amino]phenyl]pyridine-2-carboximidate);dihydrate is sourced from PubChem (CID 139150128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).