4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate

C₁₁H₂₂BrNO — CID 163161758

About 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate

4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate (PubChem CID 163161758) has the molecular formula C₁₁H₂₂BrNO and a molecular weight of 264.21 g/mol. Its IUPAC name is 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate.

Molecular Properties

• Compound Name: 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate
• PubChem CID: 163161758
• Molecular Formula: C₁₁H₂₂BrNO
• Molecular Weight: 264.21 g/mol
• Exact Mass: 263.09
• IUPAC Name: 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate
• SMILES: CC1CC(CBr)C([O-])C(C(C)(C)C)[NH2+]1
• InChI: InChI=1S/C11H21BrNO/c1-7-5-8(6-12)9(14)10(13-7)11(2,3)4/h7-10,13H,5-6H2,1-4H3/q-1/p+1
• InChIKey: LRGMFOMKZVJROH-UHFFFAOYSA-O
• XLogP: 0.50
• TPSA: 39.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	264.21
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate?

The IUPAC name of 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate (CID 163161758) is 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate.

What is the SMILES notation for 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate?

The canonical SMILES for 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate is CC1CC(CBr)C([O-])C(C(C)(C)C)[NH2+]1.

What is the InChIKey of 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate?

The InChIKey is LRGMFOMKZVJROH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H21BrNO/c1-7-5-8(6-12)9(14)10(13-7)11(2,3)4/h7-10,13H,5-6H2,1-4H3/q-1/p+1.

What are the key properties of 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate?

4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate has a molecular weight of 264.21 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)-2-tert-butyl-6-methylpiperidin-1-ium-3-olate is sourced from PubChem (CID 163161758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163161758 — identifiers, structure, computed properties (public domain)

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