1-acetyl-1-methylpiperidin-1-ium-4-one chloride

C8H14ClNO2 — CID 14106549

IUPAC1-acetyl-1-methylpiperidin-1-ium-4-one chloride
SMILESCC(=O)[N+]1(C)CCC(=O)CC1.[Cl-]
InChIInChI=1S/C8H14NO2.ClH/c1-7(10)9(2)5-3-8(11)4-6-9;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyCCRZGIYTYFJDTM-UHFFFAOYSA-M
MW191.66 g/mol
LogP-2.65
Rot. Bonds

About 1-acetyl-1-methylpiperidin-1-ium-4-one chloride

1-acetyl-1-methylpiperidin-1-ium-4-one chloride (PubChem CID 14106549) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 1-acetyl-1-methylpiperidin-1-ium-4-one chloride.

Molecular Properties

Compound Name1-acetyl-1-methylpiperidin-1-ium-4-one chloride
PubChem CID14106549
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name1-acetyl-1-methylpiperidin-1-ium-4-one chloride
SMILESCC(=O)[N+]1(C)CCC(=O)CC1.[Cl-]
InChIInChI=1S/C8H14NO2.ClH/c1-7(10)9(2)5-3-8(11)4-6-9;/h3-6H2,1-2H3;1H/q+1;/p-1
InChIKeyCCRZGIYTYFJDTM-UHFFFAOYSA-M
XLogP-2.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-1-methylpiperidin-1-ium-4-one chloride?
The IUPAC name of 1-acetyl-1-methylpiperidin-1-ium-4-one chloride (CID 14106549) is 1-acetyl-1-methylpiperidin-1-ium-4-one chloride.
What is the SMILES notation for 1-acetyl-1-methylpiperidin-1-ium-4-one chloride?
The canonical SMILES for 1-acetyl-1-methylpiperidin-1-ium-4-one chloride is CC(=O)[N+]1(C)CCC(=O)CC1.[Cl-].
What is the InChIKey of 1-acetyl-1-methylpiperidin-1-ium-4-one chloride?
The InChIKey is CCRZGIYTYFJDTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14NO2.ClH/c1-7(10)9(2)5-3-8(11)4-6-9;/h3-6H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-acetyl-1-methylpiperidin-1-ium-4-one chloride?
1-acetyl-1-methylpiperidin-1-ium-4-one chloride has a molecular weight of 191.66 g/mol, XLogP of -2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-1-methylpiperidin-1-ium-4-one chloride is sourced from PubChem (CID 14106549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).