1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone

C13H23ClNO+ — CID 163125371

IUPAC1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone
SMILESO=C(C[NH+]1CCCCC1)C1CCC(Cl)CC1
InChIInChI=1S/C13H22ClNO/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15/h11-12H,1-10H2/p+1
InChIKeyLKHLREDOSIOICW-UHFFFAOYSA-O
MW244.79 g/mol
LogP1.42
Rot. Bonds3

About 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone

1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone (PubChem CID 163125371) has the molecular formula C13H23ClNO+ and a molecular weight of 244.79 g/mol. Its IUPAC name is 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone.

Molecular Properties

Compound Name1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone
PubChem CID163125371
Molecular FormulaC13H23ClNO+
Molecular Weight244.79 g/mol
Exact Mass244.15
IUPAC Name1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone
SMILESO=C(C[NH+]1CCCCC1)C1CCC(Cl)CC1
InChIInChI=1S/C13H22ClNO/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15/h11-12H,1-10H2/p+1
InChIKeyLKHLREDOSIOICW-UHFFFAOYSA-O
XLogP1.42
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.79
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone?
The IUPAC name of 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone (CID 163125371) is 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone.
What is the SMILES notation for 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone?
The canonical SMILES for 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone is O=C(C[NH+]1CCCCC1)C1CCC(Cl)CC1.
What is the InChIKey of 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone?
The InChIKey is LKHLREDOSIOICW-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H22ClNO/c14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15/h11-12H,1-10H2/p+1.
What are the key properties of 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone?
1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone has a molecular weight of 244.79 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorocyclohexyl)-2-piperidin-1-ium-1-ylethanone is sourced from PubChem (CID 163125371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).