[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C₁₄H₂₆N₄O₅S — CID 134561170

About [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 134561170) has the molecular formula C₁₄H₂₆N₄O₅S and a molecular weight of 362.45 g/mol. Its IUPAC name is [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 134561170
• Molecular Formula: C₁₄H₂₆N₄O₅S
• Molecular Weight: 362.45 g/mol
• Exact Mass: 362.16
• IUPAC Name: [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: CCN1CCC(NCC2CCC3CN2C(=O)N3OS(=O)(=O)O)CC1
• InChI: InChI=1S/C14H26N4O5S/c1-2-16-7-5-11(6-8-16)15-9-12-3-4-13-10-17(12)14(19)18(13)23-24(20,21)22/h11-13,15H,2-10H2,1H3,(H,20,21,22)
• InChIKey: ULKINJGFPDOCCP-UHFFFAOYSA-N
• XLogP: 0.06
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.45
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 134561170) is [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CCN1CCC(NCC2CCC3CN2C(=O)N3OS(=O)(=O)O)CC1.

What is the InChIKey of [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is ULKINJGFPDOCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O5S/c1-2-16-7-5-11(6-8-16)15-9-12-3-4-13-10-17(12)14(19)18(13)23-24(20,21)22/h11-13,15H,2-10H2,1H3,(H,20,21,22).

What are the key properties of [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 362.45 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(1-ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 134561170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134561170 — identifiers, structure, computed properties (public domain)

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