zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate

C24H27N9O9Zn — CID 139082677

About zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate

zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate (PubChem CID 139082677) has the molecular formula C24H27N9O9Zn and a molecular weight of 650.92 g/mol. Its IUPAC name is zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate.

Molecular Properties

• Compound Name: zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate
• PubChem CID: 139082677
• Molecular Formula: C24H27N9O9Zn
• Molecular Weight: 650.92 g/mol
• Exact Mass: 649.12
• IUPAC Name: zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate
• SMILES: O=[N+]([O-])[O-].O=[N+]([O-])[O-].Oc1ccc(/C=N/CCN(CC/N=C/c2ccc(O)cn2)CC/N=C/c2ccc(O)cn2)nc1.[Zn+2]
• InChI: InChI=1S/C24H27N7O3.2NO3.Zn/c32-22-4-1-19(28-16-22)13-25-7-10-31(11-8-26-14-20-2-5-23(33)17-29-20)12-9-27-15-21-3-6-24(34)18-30-21;2*2-1(3)4;/h1-6,13-18,32-34H,7-12H2;;;/q;2*-1;+2/b25-13+,26-14+,27-15+
• InChIKey: GRCDZRZRSWTNNM-OQUQFNGLSA-N
• XLogP: 1.47
• TPSA: 272.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.92
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate?

The IUPAC name of zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate (CID 139082677) is zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate.

What is the SMILES notation for zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate?

The canonical SMILES for zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].Oc1ccc(/C=N/CCN(CC/N=C/c2ccc(O)cn2)CC/N=C/c2ccc(O)cn2)nc1.[Zn+2].

What is the InChIKey of zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate?

The InChIKey is GRCDZRZRSWTNNM-OQUQFNGLSA-N. The full InChI is InChI=1S/C24H27N7O3.2NO3.Zn/c32-22-4-1-19(28-16-22)13-25-7-10-31(11-8-26-14-20-2-5-23(33)17-29-20)12-9-27-15-21-3-6-24(34)18-30-21;2*2-1(3)4;/h1-6,13-18,32-34H,7-12H2;;;/q;2*-1;+2/b25-13+,26-14+,27-15+;;;.

What are the key properties of zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate?

zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate has a molecular weight of 650.92 g/mol, XLogP of 1.47, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate is sourced from PubChem (CID 139082677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).