About cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate
cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate (PubChem CID 139075012) has the molecular formula C22H26CdN8O6
and a molecular weight of 610.91 g/mol. Its IUPAC name is cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate.
Molecular Properties
| Compound Name | cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate |
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| PubChem CID | 139075012 |
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| Molecular Formula | C22H26CdN8O6 |
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| Molecular Weight | 610.91 g/mol |
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| Exact Mass | 612.10 |
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| IUPAC Name | cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate |
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| SMILES | O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].c1ccc2[nH]c([C@@H]3CCCN3)nc2c1.c1ccc2[nH]c([C@H]3CCCN3)nc2c1 |
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| InChI | InChI=1S/2C11H13N3.Cd.2NO3/c2*1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10;;2*2-1(3)4/h2*1-2,4-5,10,12H,3,6-7H2,(H,13,14);;;/q;;+2;2*-1/t2*10-;;;/m10.../s1 |
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| InChIKey | HQMBICYAHONIDI-FMGGDNQFSA-N |
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| XLogP | 3.49 |
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| TPSA | 213.82 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 610.91 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'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 cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate?
The IUPAC name of cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate (CID 139075012) is cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate.
What is the SMILES notation for cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate?
The canonical SMILES for cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cd+2].c1ccc2[nH]c([C@@H]3CCCN3)nc2c1.c1ccc2[nH]c([C@H]3CCCN3)nc2c1.
What is the InChIKey of cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate?
The InChIKey is HQMBICYAHONIDI-FMGGDNQFSA-N. The full InChI is InChI=1S/2C11H13N3.Cd.2NO3/c2*1-2-5-9-8(4-1)13-11(14-9)10-6-3-7-12-10;;2*2-1(3)4/h2*1-2,4-5,10,12H,3,6-7H2,(H,13,14);;;/q;;+2;2*-1/t2*10-;;;/m10.../s1.
What are the key properties of cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate?
cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate has a molecular weight of 610.91 g/mol, XLogP of 3.49, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole;2-[(2R)-pyrrolidin-2-yl]-1H-benzimidazole;dinitrate is sourced from PubChem (CID 139075012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).