1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one

C11H22NO+ — CID 123496219

IUPAC1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one
SMILESCC[N+]1(CC(C)=O)CCC(C)CC1
InChIInChI=1S/C11H22NO/c1-4-12(9-11(3)13)7-5-10(2)6-8-12/h10H,4-9H2,1-3H3/q+1
InChIKeyNAHNBKKTPQXGID-UHFFFAOYSA-N
MW184.30 g/mol
LogP1.84
Rot. Bonds3

About 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one

1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one (PubChem CID 123496219) has the molecular formula C11H22NO+ and a molecular weight of 184.30 g/mol. Its IUPAC name is 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one
PubChem CID123496219
Molecular FormulaC11H22NO+
Molecular Weight184.30 g/mol
Exact Mass184.17
IUPAC Name1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one
SMILESCC[N+]1(CC(C)=O)CCC(C)CC1
InChIInChI=1S/C11H22NO/c1-4-12(9-11(3)13)7-5-10(2)6-8-12/h10H,4-9H2,1-3H3/q+1
InChIKeyNAHNBKKTPQXGID-UHFFFAOYSA-N
XLogP1.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one?
The IUPAC name of 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one (CID 123496219) is 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one.
What is the SMILES notation for 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one?
The canonical SMILES for 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one is CC[N+]1(CC(C)=O)CCC(C)CC1.
What is the InChIKey of 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one?
The InChIKey is NAHNBKKTPQXGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22NO/c1-4-12(9-11(3)13)7-5-10(2)6-8-12/h10H,4-9H2,1-3H3/q+1.
What are the key properties of 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one?
1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one has a molecular weight of 184.30 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-4-methylpiperidin-1-ium-1-yl)propan-2-one is sourced from PubChem (CID 123496219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).