[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

C23H46N4O6S — CID 169492883

About [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (PubChem CID 169492883) has the molecular formula C23H46N4O6S and a molecular weight of 506.71 g/mol. Its IUPAC name is [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

Molecular Properties

• Compound Name: [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
• PubChem CID: 169492883
• Molecular Formula: C23H46N4O6S
• Molecular Weight: 506.71 g/mol
• Exact Mass: 506.31
• IUPAC Name: [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O=CN[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]
• InChI: InChI=1S/C16H36N.C7H11N3O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-4-8-6-2-1-5-3-9(6)7(12)10(5)16-17(13,14)15/h5-16H2,1-4H3;4-6H,1-3H2,(H,8,11)(H,13,14,15)/q+1;/p-1/t;5-,6+/m.1/s1
• InChIKey: NCUYAGKKBFGTOB-BCBTXJGPSA-M
• XLogP: 3.35
• TPSA: 119.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.71
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

The IUPAC name of [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (CID 169492883) is [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

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

The canonical SMILES for [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=CN[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].

What is the InChIKey of [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium?

The InChIKey is NCUYAGKKBFGTOB-BCBTXJGPSA-M. The full InChI is InChI=1S/C16H36N.C7H11N3O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;11-4-8-6-2-1-5-3-9(6)7(12)10(5)16-17(13,14)15/h5-16H2,1-4H3;4-6H,1-3H2,(H,8,11)(H,13,14,15)/q+1;/p-1/t;5-,6+/m.1/s1.

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

[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium has a molecular weight of 506.71 g/mol, XLogP of 3.35, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 169492883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).