4-chloro-2,2,6,6-tetramethylpiperidin-1-ium

C9H19ClN+ — CID 6932750

IUPAC4-chloro-2,2,6,6-tetramethylpiperidin-1-ium
SMILESCC1(C)CC(Cl)CC(C)(C)[NH2+]1
InChIInChI=1S/C9H18ClN/c1-8(2)5-7(10)6-9(3,4)11-8/h7,11H,5-6H2,1-4H3/p+1
InChIKeyXWKOFHVPNLKHOK-UHFFFAOYSA-O
MW176.71 g/mol
LogP1.51
Rot. Bonds

About 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium

4-chloro-2,2,6,6-tetramethylpiperidin-1-ium (PubChem CID 6932750) has the molecular formula C9H19ClN+ and a molecular weight of 176.71 g/mol. Its IUPAC name is 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium.

Molecular Properties

Compound Name4-chloro-2,2,6,6-tetramethylpiperidin-1-ium
PubChem CID6932750
Molecular FormulaC9H19ClN+
Molecular Weight176.71 g/mol
Exact Mass176.12
IUPAC Name4-chloro-2,2,6,6-tetramethylpiperidin-1-ium
SMILESCC1(C)CC(Cl)CC(C)(C)[NH2+]1
InChIInChI=1S/C9H18ClN/c1-8(2)5-7(10)6-9(3,4)11-8/h7,11H,5-6H2,1-4H3/p+1
InChIKeyXWKOFHVPNLKHOK-UHFFFAOYSA-O
XLogP1.51
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.71
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium?
The IUPAC name of 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium (CID 6932750) is 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium.
What is the SMILES notation for 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium?
The canonical SMILES for 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium is CC1(C)CC(Cl)CC(C)(C)[NH2+]1.
What is the InChIKey of 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium?
The InChIKey is XWKOFHVPNLKHOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18ClN/c1-8(2)5-7(10)6-9(3,4)11-8/h7,11H,5-6H2,1-4H3/p+1.
What are the key properties of 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium?
4-chloro-2,2,6,6-tetramethylpiperidin-1-ium has a molecular weight of 176.71 g/mol, XLogP of 1.51, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2,6,6-tetramethylpiperidin-1-ium is sourced from PubChem (CID 6932750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).