2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone

C15H27INO+ — CID 163139085

IUPAC2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone
SMILESCCC1CCC[NH+](CC(=O)C2CCC(I)CC2)C1
InChIInChI=1S/C15H26INO/c1-2-12-4-3-9-17(10-12)11-15(18)13-5-7-14(16)8-6-13/h12-14H,2-11H2,1H3/p+1
InChIKeyZACVNWUNYVENLJ-UHFFFAOYSA-O
MW364.29 g/mol
LogP2.25
Rot. Bonds4

About 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone

2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone (PubChem CID 163139085) has the molecular formula C15H27INO+ and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone
PubChem CID163139085
Molecular FormulaC15H27INO+
Molecular Weight364.29 g/mol
Exact Mass364.11
IUPAC Name2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone
SMILESCCC1CCC[NH+](CC(=O)C2CCC(I)CC2)C1
InChIInChI=1S/C15H26INO/c1-2-12-4-3-9-17(10-12)11-15(18)13-5-7-14(16)8-6-13/h12-14H,2-11H2,1H3/p+1
InChIKeyZACVNWUNYVENLJ-UHFFFAOYSA-O
XLogP2.25
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone?
The IUPAC name of 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone (CID 163139085) is 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone.
What is the SMILES notation for 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone?
The canonical SMILES for 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone is CCC1CCC[NH+](CC(=O)C2CCC(I)CC2)C1.
What is the InChIKey of 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone?
The InChIKey is ZACVNWUNYVENLJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H26INO/c1-2-12-4-3-9-17(10-12)11-15(18)13-5-7-14(16)8-6-13/h12-14H,2-11H2,1H3/p+1.
What are the key properties of 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone?
2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone has a molecular weight of 364.29 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylpiperidin-1-ium-1-yl)-1-(4-iodocyclohexyl)ethanone is sourced from PubChem (CID 163139085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).