[(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

C43H76N12O12S2 — CID 160670392

About [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

[(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (PubChem CID 160670392) has the molecular formula C43H76N12O12S2 and a molecular weight of 1017.29 g/mol. Its IUPAC name is [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

Molecular Properties

• Compound Name: [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
• PubChem CID: 160670392
• Molecular Formula: C43H76N12O12S2
• Molecular Weight: 1017.29 g/mol
• Exact Mass: 1016.51
• IUPAC Name: [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
• SMILES: CC1CCN(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])o2)CC1.CCCC[N+](CCCC)(CCCC)CCCC.NC1CCN(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)CC1
• InChI: InChI=1S/C16H36N.C14H21N5O6S.C13H20N6O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9-4-6-17(7-5-9)13-16-15-12(24-13)11-3-2-10-8-18(11)14(20)19(10)25-26(21,22)23;14-8-3-5-17(6-4-8)12-16-15-11(24-12)10-2-1-9-7-18(10)13(20)19(9)25-26(21,22)23/h5-16H2,1-4H3;9-11H,2-8H2,1H3,(H,21,22,23);8-10H,1-7,14H2,(H,21,22,23)/q+1;;/p-1/t;10-,11+;9-,10+/m.11/s1
• InChIKey: YNTQUVPIAHPKER-OJUNBAAZSA-M
• XLogP: 5.32
• TPSA: 287.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.29
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

The IUPAC name of [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (CID 160670392) is [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

What is the SMILES notation for [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

The canonical SMILES for [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is CC1CCN(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)[O-])o2)CC1.CCCC[N+](CCCC)(CCCC)CCCC.NC1CCN(c2nnc([C@@H]3CC[C@@H]4CN3C(=O)N4OS(=O)(=O)O)o2)CC1.

What is the InChIKey of [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

The InChIKey is YNTQUVPIAHPKER-OJUNBAAZSA-M. The full InChI is InChI=1S/C16H36N.C14H21N5O6S.C13H20N6O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-9-4-6-17(7-5-9)13-16-15-12(24-13)11-3-2-10-8-18(11)14(20)19(10)25-26(21,22)23;14-8-3-5-17(6-4-8)12-16-15-11(24-12)10-2-1-9-7-18(10)13(20)19(9)25-26(21,22)23/h5-16H2,1-4H3;9-11H,2-8H2,1H3,(H,21,22,23);8-10H,1-7,14H2,(H,21,22,23)/q+1;;/p-1/t;10-,11+;9-,10+/m.11/s1.

What are the key properties of [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

[(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium has a molecular weight of 1017.29 g/mol, XLogP of 5.32, 20 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[5-(4-aminopiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(4-methylpiperidin-1-yl)-1,3,4-oxadiazol-2-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 160670392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).