About zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate
zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate (PubChem CID 139121090) has the molecular formula C22H24Cl2N6O9Zn
and a molecular weight of 652.76 g/mol. Its IUPAC name is zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate.
Molecular Properties
| Compound Name | zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate |
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| PubChem CID | 139121090 |
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| Molecular Formula | C22H24Cl2N6O9Zn |
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| Molecular Weight | 652.76 g/mol |
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| Exact Mass | 650.03 |
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| IUPAC Name | zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate |
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| SMILES | CC#N.CC#N.O[C@@H](c1ccccn1)N(Cc1ccccn1)Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2] |
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| InChI | InChI=1S/C18H18N4O.2C2H3N.2ClHO4.Zn/c23-18(17-9-3-6-12-21-17)22(13-15-7-1-4-10-19-15)14-16-8-2-5-11-20-16;2*1-2-3;2*2-1(3,4)5;/h1-12,18,23H,13-14H2;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/t18-;;;;;/m0...../s1 |
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| InChIKey | HNUJJWDLIPMYBX-BRHJORIOSA-L |
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| XLogP | -5.89 |
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| TPSA | 294.20 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 15 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.76 |
| LogP ≤ 5 | -5.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate?
The IUPAC name of zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate (CID 139121090) is zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate.
What is the SMILES notation for zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate?
The canonical SMILES for zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate is CC#N.CC#N.O[C@@H](c1ccccn1)N(Cc1ccccn1)Cc1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[Zn+2].
What is the InChIKey of zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate?
The InChIKey is HNUJJWDLIPMYBX-BRHJORIOSA-L. The full InChI is InChI=1S/C18H18N4O.2C2H3N.2ClHO4.Zn/c23-18(17-9-3-6-12-21-17)22(13-15-7-1-4-10-19-15)14-16-8-2-5-11-20-16;2*1-2-3;2*2-1(3,4)5;/h1-12,18,23H,13-14H2;2*1H3;2*(H,2,3,4,5);/q;;;;;+2/p-2/t18-;;;;;/m0...../s1.
What are the key properties of zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate?
zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate has a molecular weight of 652.76 g/mol, XLogP of -5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;bis(acetonitrile);(S)-[bis(pyridin-2-ylmethyl)amino]-pyridin-2-ylmethanol;diperchlorate is sourced from PubChem (CID 139121090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).