About disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide)
disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide) (PubChem CID 139177785) has the molecular formula C12H8N26Na2O12
and a molecular weight of 754.35 g/mol. Its IUPAC name is disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide).
Molecular Properties
| Compound Name | disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide) |
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| PubChem CID | 139177785 |
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| Molecular Formula | C12H8N26Na2O12 |
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| Molecular Weight | 754.35 g/mol |
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| Exact Mass | 754.06 |
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| IUPAC Name | disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide) |
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| SMILES | [N-]=[N+]=Nc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CCn1nnnc1[N-][N+](=O)[O-].[N-]=[N+]=Nc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CCn1nnnc1[N-][N+](=O)[O-].[Na+].[Na+] |
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| InChI | InChI=1S/2C6H4N13O6.2Na/c2*7-12-8-4-3(17(20)21)5(18(22)23)10-15(4)1-2-16-6(9-13-14-16)11-19(24)25;;/h2*1-2H2;;/q2*-1;2*+1 |
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| InChIKey | KAYHLKHRGZCWJU-UHFFFAOYSA-N |
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| XLogP | -4.94 |
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| TPSA | 507.40 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 26 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 754.35 |
| LogP ≤ 5 | -4.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide)?
The IUPAC name of disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide) (CID 139177785) is disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide).
What is the SMILES notation for disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide)?
The canonical SMILES for disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide) is [N-]=[N+]=Nc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CCn1nnnc1[N-][N+](=O)[O-].[N-]=[N+]=Nc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CCn1nnnc1[N-][N+](=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide)?
The InChIKey is KAYHLKHRGZCWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H4N13O6.2Na/c2*7-12-8-4-3(17(20)21)5(18(22)23)10-15(4)1-2-16-6(9-13-14-16)11-19(24)25;;/h2*1-2H2;;/q2*-1;2*+1.
What are the key properties of disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide)?
disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide) has a molecular weight of 754.35 g/mol, XLogP of -4.94, 16 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide) is sourced from PubChem (CID 139177785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).