1,1-dimethylpiperidin-1-ium-3-one chloride

C7H14ClNO — CID 87567389

IUPAC1,1-dimethylpiperidin-1-ium-3-one chloride
SMILESC[N+]1(C)CCCC(=O)C1.[Cl-]
InChIInChI=1S/C7H14NO.ClH/c1-8(2)5-3-4-7(9)6-8;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyAUXWXNZHHMCHNI-UHFFFAOYSA-M
MW163.65 g/mol
LogP-2.57
Rot. Bonds

About 1,1-dimethylpiperidin-1-ium-3-one chloride

1,1-dimethylpiperidin-1-ium-3-one chloride (PubChem CID 87567389) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is 1,1-dimethylpiperidin-1-ium-3-one chloride.

Molecular Properties

Compound Name1,1-dimethylpiperidin-1-ium-3-one chloride
PubChem CID87567389
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Name1,1-dimethylpiperidin-1-ium-3-one chloride
SMILESC[N+]1(C)CCCC(=O)C1.[Cl-]
InChIInChI=1S/C7H14NO.ClH/c1-8(2)5-3-4-7(9)6-8;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyAUXWXNZHHMCHNI-UHFFFAOYSA-M
XLogP-2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethyl-3-methylidenepiperidin-1-ium chloride
CID 18175859
1,1-di(butan-2-yl)piperidin-1-ium-3-one chloride
CID 87566467
1,1-dimethylpiperidin-1-ium-4-one;hydroiodide
CID 102565198
3,3,10,10-tetramethyl-3,10-diazoniabicyclo[10.2.2]hexadeca-1(14),12,15-triene
CID 101474040
1-acetyl-1-methylazepan-1-ium-4-one acetate
CID 134893688
cycloheptanone;cyclohexanone;cyclopentanone;ethane
CID 158721030
CID 162230812
CID 162230812
cyclotricosanone
CID 54375596
cyclododecanone
CID 141308130
1,1-dimethylpyrrolidin-1-ium hydroxide
CID 21468512
1,1,8,8-tetramethyl-1,8-diazoniacyclotetradecane
CID 158814736
cyclopentanone;2,2-dimethylpropane
CID 157268404

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethylpiperidin-1-ium-3-one chloride?
The IUPAC name of 1,1-dimethylpiperidin-1-ium-3-one chloride (CID 87567389) is 1,1-dimethylpiperidin-1-ium-3-one chloride.
What is the SMILES notation for 1,1-dimethylpiperidin-1-ium-3-one chloride?
The canonical SMILES for 1,1-dimethylpiperidin-1-ium-3-one chloride is C[N+]1(C)CCCC(=O)C1.[Cl-].
What is the InChIKey of 1,1-dimethylpiperidin-1-ium-3-one chloride?
The InChIKey is AUXWXNZHHMCHNI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14NO.ClH/c1-8(2)5-3-4-7(9)6-8;/h3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethylpiperidin-1-ium-3-one chloride?
1,1-dimethylpiperidin-1-ium-3-one chloride has a molecular weight of 163.65 g/mol, XLogP of -2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethylpiperidin-1-ium-3-one chloride is sourced from PubChem (CID 87567389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).