disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide)

C12H8N26Na2O12 — CID 139177785

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)
• PubChem CID: 139177785
• Molecular Formula: C12H8N26Na2O12
• Molecular Weight: 754.35 g/mol
• Exact Mass: 754.06
• IUPAC Name: disodium bis([1-[2-(5-azido-3,4-dinitropyrazol-1-yl)ethyl]tetrazol-5-yl]-nitroazanide)
• 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+]
• 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
• InChIKey: KAYHLKHRGZCWJU-UHFFFAOYSA-N
• XLogP: -4.94
• TPSA: 507.40 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).