4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium

C13H27NO2 — CID 19048015

IUPAC4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
SMILESCCCCOC1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C13H27NO2/c1-6-7-8-16-11-9-12(2,3)14(15)13(4,5)10-11/h11,14H,6-10H2,1-5H3
InChIKeyLGXIVXJEQBZBSY-UHFFFAOYSA-N
MW229.36 g/mol
LogP1.91
Rot. Bonds4

About 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium

4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium (PubChem CID 19048015) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium.

Molecular Properties

Compound Name4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
PubChem CID19048015
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium
SMILESCCCCOC1CC(C)(C)[NH+]([O-])C(C)(C)C1
InChIInChI=1S/C13H27NO2/c1-6-7-8-16-11-9-12(2,3)14(15)13(4,5)10-11/h11,14H,6-10H2,1-5H3
InChIKeyLGXIVXJEQBZBSY-UHFFFAOYSA-N
XLogP1.91
TPSA36.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
The IUPAC name of 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium (CID 19048015) is 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium.
What is the SMILES notation for 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
The canonical SMILES for 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium is CCCCOC1CC(C)(C)[NH+]([O-])C(C)(C)C1.
What is the InChIKey of 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
The InChIKey is LGXIVXJEQBZBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-7-8-16-11-9-12(2,3)14(15)13(4,5)10-11/h11,14H,6-10H2,1-5H3.
What are the key properties of 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium?
4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium has a molecular weight of 229.36 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2,2,6,6-tetramethyl-1-oxidopiperidin-1-ium is sourced from PubChem (CID 19048015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).