2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate

C16H24NO2+ — CID 15925894

IUPAC2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate
SMILESCC(=O)OCC[N+]1(C)CCC(c2ccccc2)CC1
InChIInChI=1S/C16H24NO2/c1-14(18)19-13-12-17(2)10-8-16(9-11-17)15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3/q+1
InChIKeyXCFWFQXYYGNNMA-UHFFFAOYSA-N
MW262.37 g/mol
LogP2.57
Rot. Bonds4

About 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate

2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate (PubChem CID 15925894) has the molecular formula C16H24NO2+ and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate.

Molecular Properties

Compound Name2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate
PubChem CID15925894
Molecular FormulaC16H24NO2+
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate
SMILESCC(=O)OCC[N+]1(C)CCC(c2ccccc2)CC1
InChIInChI=1S/C16H24NO2/c1-14(18)19-13-12-17(2)10-8-16(9-11-17)15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3/q+1
InChIKeyXCFWFQXYYGNNMA-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 52.57
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 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate?
The IUPAC name of 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate (CID 15925894) is 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate.
What is the SMILES notation for 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate?
The canonical SMILES for 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate is CC(=O)OCC[N+]1(C)CCC(c2ccccc2)CC1.
What is the InChIKey of 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate?
The InChIKey is XCFWFQXYYGNNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO2/c1-14(18)19-13-12-17(2)10-8-16(9-11-17)15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3/q+1.
What are the key properties of 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate?
2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate has a molecular weight of 262.37 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-phenylpiperidin-1-ium-1-yl)ethyl acetate is sourced from PubChem (CID 15925894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).