sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane

C55H80BCl3N17NaO18S2 — CID 158405215

About sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane

sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane (PubChem CID 158405215) has the molecular formula C55H80BCl3N17NaO18S2 and a molecular weight of 1471.64 g/mol. Its IUPAC name is sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane.

Molecular Properties

• Compound Name: sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane
• PubChem CID: 158405215
• Molecular Formula: C55H80BCl3N17NaO18S2
• Molecular Weight: 1471.64 g/mol
• Exact Mass: 1469.44
• IUPAC Name: sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.ClB(Cl)Cl.O=C1N(O)[C@@H]2CC[C@@H](c3ncon3)N1C2.O=C1N2C[C@@H](CC[C@H]2c2ncon2)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2ncon2)N1OS(=O)(=O)[O-].O=C1N2C[C@@H](CC[C@H]2c2ncon2)N1OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C16H36N.C15H16N4O3.2C8H10N4O6S.C8H10N4O3.BCl3.Na/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;20-15-18-8-12(6-7-13(18)14-16-10-21-17-14)19(15)22-9-11-4-2-1-3-5-11;2*13-8-11-3-5(12(8)18-19(14,15)16)1-2-6(11)7-9-4-17-10-7;13-8-11-3-5(12(8)14)1-2-6(11)7-9-4-15-10-7;2-1(3)4;/h5-16H2,1-4H3;1-5,10,12-13H,6-9H2;2*4-6H,1-3H2,(H,14,15,16);4-6,14H,1-3H2;;/q+1;;;;;;+1/p-2/t;12-,13+;3*5-,6+;;/m.1111../s1
• InChIKey: GZMDYXYHGBDYSB-SRFJCUDISA-L
• XLogP: 5.04
• TPSA: 412.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1471.64
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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 sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane?

The IUPAC name of sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane (CID 158405215) is sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane.

What is the SMILES notation for sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane?

The canonical SMILES for sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane is CCCC[N+](CCCC)(CCCC)CCCC.ClB(Cl)Cl.O=C1N(O)[C@@H]2CC[C@@H](c3ncon3)N1C2.O=C1N2C[C@@H](CC[C@H]2c2ncon2)N1OCc1ccccc1.O=C1N2C[C@@H](CC[C@H]2c2ncon2)N1OS(=O)(=O)[O-].O=C1N2C[C@@H](CC[C@H]2c2ncon2)N1OS(=O)(=O)[O-].[Na+].

What is the InChIKey of sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane?

The InChIKey is GZMDYXYHGBDYSB-SRFJCUDISA-L. The full InChI is InChI=1S/C16H36N.C15H16N4O3.2C8H10N4O6S.C8H10N4O3.BCl3.Na/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;20-15-18-8-12(6-7-13(18)14-16-10-21-17-14)19(15)22-9-11-4-2-1-3-5-11;2*13-8-11-3-5(12(8)18-19(14,15)16)1-2-6(11)7-9-4-17-10-7;13-8-11-3-5(12(8)14)1-2-6(11)7-9-4-15-10-7;2-1(3)4;/h5-16H2,1-4H3;1-5,10,12-13H,6-9H2;2*4-6H,1-3H2,(H,14,15,16);4-6,14H,1-3H2;;/q+1;;;;;;+1/p-2/t;12-,13+;3*5-,6+;;/m.1111../s1.

What are the key properties of sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane?

sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane has a molecular weight of 1471.64 g/mol, XLogP of 5.04, 23 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2S,5R)-6-hydroxy-2-(1,2,4-oxadiazol-3-yl)-1,6-diazabicyclo[3.2.1]octan-7-one;bis([(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate);(2S,5R)-2-(1,2,4-oxadiazol-3-yl)-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octan-7-one;tetrabutylazanium;trichloroborane is sourced from PubChem (CID 158405215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).