1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone

C15H26Cl2NO+ — CID 163163981

IUPAC1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)C2CCC(Cl)C(Cl)C2)C(C)C1
InChIInChI=1S/C15H25Cl2NO/c1-10-5-6-18(11(2)7-10)9-15(19)12-3-4-13(16)14(17)8-12/h10-14H,3-9H2,1-2H3/p+1
InChIKeySXZMAWPUGWGETA-UHFFFAOYSA-O
MW307.28 g/mol
LogP2.27
Rot. Bonds3

About 1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone

1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone (PubChem CID 163163981) has the molecular formula C15H26Cl2NO+ and a molecular weight of 307.28 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone
PubChem CID163163981
Molecular FormulaC15H26Cl2NO+
Molecular Weight307.28 g/mol
Exact Mass306.14
IUPAC Name1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone
SMILESCC1CC[NH+](CC(=O)C2CCC(Cl)C(Cl)C2)C(C)C1
InChIInChI=1S/C15H25Cl2NO/c1-10-5-6-18(11(2)7-10)9-15(19)12-3-4-13(16)14(17)8-12/h10-14H,3-9H2,1-2H3/p+1
InChIKeySXZMAWPUGWGETA-UHFFFAOYSA-O
XLogP2.27
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 52.27
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-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone (CID 163163981) is 1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone is CC1CC[NH+](CC(=O)C2CCC(Cl)C(Cl)C2)C(C)C1.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone?
The InChIKey is SXZMAWPUGWGETA-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25Cl2NO/c1-10-5-6-18(11(2)7-10)9-15(19)12-3-4-13(16)14(17)8-12/h10-14H,3-9H2,1-2H3/p+1.
What are the key properties of 1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone?
1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone has a molecular weight of 307.28 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorocyclohexyl)-2-(2,4-dimethylpiperidin-1-ium-1-yl)ethanone is sourced from PubChem (CID 163163981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).