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 |
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| PubChem CID | 139082677 |
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| Molecular Formula | C24H27N9O9Zn |
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| Molecular Weight | 650.92 g/mol |
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| Exact Mass | 649.12 |
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| IUPAC Name | zinc;6-[2-[bis[2-[(5-hydroxy-2-pyridinyl)methylideneamino]ethyl]amino]ethyliminomethyl]pyridin-3-ol;dinitrate |
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| 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] |
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| 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+;;; |
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| InChIKey | GRCDZRZRSWTNNM-OQUQFNGLSA-N |
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| XLogP | 1.47 |
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| TPSA | 272.08 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).