1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone

C16H29BrNO+ — CID 163127260

IUPAC1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone
SMILESCCC1CCC(C)[NH+](CC(=O)C2CCC(Br)CC2)C1
InChIInChI=1S/C16H28BrNO/c1-3-13-5-4-12(2)18(10-13)11-16(19)14-6-8-15(17)9-7-14/h12-15H,3-11H2,1-2H3/p+1
InChIKeyAEYVVJZWJJYCDU-UHFFFAOYSA-O
MW331.32 g/mol
LogP2.60
Rot. Bonds4

About 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone

1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone (PubChem CID 163127260) has the molecular formula C16H29BrNO+ and a molecular weight of 331.32 g/mol. Its IUPAC name is 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone
PubChem CID163127260
Molecular FormulaC16H29BrNO+
Molecular Weight331.32 g/mol
Exact Mass330.14
IUPAC Name1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone
SMILESCCC1CCC(C)[NH+](CC(=O)C2CCC(Br)CC2)C1
InChIInChI=1S/C16H28BrNO/c1-3-13-5-4-12(2)18(10-13)11-16(19)14-6-8-15(17)9-7-14/h12-15H,3-11H2,1-2H3/p+1
InChIKeyAEYVVJZWJJYCDU-UHFFFAOYSA-O
XLogP2.60
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-5-methylpiperidin-1-ium-1-yl)-1-(4-bromocyclohexyl)ethanone
CID 163131143
2-bromo-1-(4-ethylcyclohexyl)ethanone
CID 130606092
1-(4-ethylcyclohexyl)-3-methylbutan-1-one
CID 64773765
1-(4-bromocyclohexyl)-2-(2,6-dimethyl-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridin-1-ium-1-yl)ethanone
CID 163175956
2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone
CID 163139085
1-(4-ethylcyclohexyl)-2-methylsulfanylethanone
CID 64775004
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
1-(4-bromocyclohexyl)ethanone
CID 118688836
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
2-(2-bromopiperidin-1-ium-1-yl)-1-cyclohexylethanone
CID 163177835
1-(4-ethylcyclohexyl)-2-piperidin-4-ylethanone
CID 116559958
1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone
CID 163163981

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone (CID 163127260) is 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone is CCC1CCC(C)[NH+](CC(=O)C2CCC(Br)CC2)C1.
What is the InChIKey of 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone?
The InChIKey is AEYVVJZWJJYCDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H28BrNO/c1-3-13-5-4-12(2)18(10-13)11-16(19)14-6-8-15(17)9-7-14/h12-15H,3-11H2,1-2H3/p+1.
What are the key properties of 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone?
1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone has a molecular weight of 331.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromocyclohexyl)-2-(5-ethyl-2-methylpiperidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 163127260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).