(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)

C39H81N5O6S — CID 157267347

About (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)

(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium) (PubChem CID 157267347) has the molecular formula C39H81N5O6S and a molecular weight of 748.17 g/mol. Its IUPAC name is (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium).

Molecular Properties

• Compound Name: (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)
• PubChem CID: 157267347
• Molecular Formula: C39H81N5O6S
• Molecular Weight: 748.17 g/mol
• Exact Mass: 747.59
• IUPAC Name: (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[H]/N=C(\[O-])[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
• InChI: InChI=1S/2C16H36N.C7H11N3O6S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h2*5-16H2,1-4H3;4-5H,1-3H2,(H2,8,11)(H,13,14,15)/q2*+1;/p-2/t;;4-,5-/m..1/s1
• InChIKey: HRFZPGXRQHWECF-CZEJRKTMSA-L
• XLogP: 7.99
• TPSA: 136.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.17
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)?

The IUPAC name of (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium) (CID 157267347) is (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium).

What is the SMILES notation for (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)?

The canonical SMILES for (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium) is CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[H]/N=C(\[O-])[C@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].

What is the InChIKey of (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)?

The InChIKey is HRFZPGXRQHWECF-CZEJRKTMSA-L. The full InChI is InChI=1S/2C16H36N.C7H11N3O6S/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h2*5-16H2,1-4H3;4-5H,1-3H2,(H2,8,11)(H,13,14,15)/q2*+1;/p-2/t;;4-,5-/m..1/s1.

What are the key properties of (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium)?

(2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium) has a molecular weight of 748.17 g/mol, XLogP of 7.99, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-7-oxo-6-sulfonatooxy-1,6-diazabicyclo[3.2.1]octane-2-carboximidate;bis(tetrabutylazanium) is sourced from PubChem (CID 157267347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).