2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone

C20H33INO2+ — CID 163179404

IUPAC2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone
SMILESO=C(C[NH+]1CCC(C(=O)C2CCCCC2)CC1)C1CCC(I)CC1
InChIInChI=1S/C20H32INO2/c21-18-8-6-15(7-9-18)19(23)14-22-12-10-17(11-13-22)20(24)16-4-2-1-3-5-16/h15-18H,1-14H2/p+1
InChIKeyRHEMIIAIOXHLSP-UHFFFAOYSA-O
MW446.39 g/mol
LogP2.99
Rot. Bonds5

About 2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone

2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone (PubChem CID 163179404) has the molecular formula C20H33INO2+ and a molecular weight of 446.39 g/mol. Its IUPAC name is 2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone.

Molecular Properties

Compound Name2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone
PubChem CID163179404
Molecular FormulaC20H33INO2+
Molecular Weight446.39 g/mol
Exact Mass446.16
IUPAC Name2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone
SMILESO=C(C[NH+]1CCC(C(=O)C2CCCCC2)CC1)C1CCC(I)CC1
InChIInChI=1S/C20H32INO2/c21-18-8-6-15(7-9-18)19(23)14-22-12-10-17(11-13-22)20(24)16-4-2-1-3-5-16/h15-18H,1-14H2/p+1
InChIKeyRHEMIIAIOXHLSP-UHFFFAOYSA-O
XLogP2.99
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone?
The IUPAC name of 2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone (CID 163179404) is 2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone.
What is the SMILES notation for 2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone?
The canonical SMILES for 2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone is O=C(C[NH+]1CCC(C(=O)C2CCCCC2)CC1)C1CCC(I)CC1.
What is the InChIKey of 2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone?
The InChIKey is RHEMIIAIOXHLSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H32INO2/c21-18-8-6-15(7-9-18)19(23)14-22-12-10-17(11-13-22)20(24)16-4-2-1-3-5-16/h15-18H,1-14H2/p+1.
What are the key properties of 2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone?
2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone has a molecular weight of 446.39 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclohexanecarbonyl)piperidin-1-ium-1-yl]-1-(4-iodocyclohexyl)ethanone is sourced from PubChem (CID 163179404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).