(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate

C21H26NO2+ — CID 1734

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate
SMILESC[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
InChIKeyHYJRTXSYDAFGJK-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.60
Rot. Bonds4

About (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate

(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate (PubChem CID 1734) has the molecular formula C21H26NO2+ and a molecular weight of 324.44 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate
PubChem CID1734
Molecular FormulaC21H26NO2+
Molecular Weight324.44 g/mol
Exact Mass324.20
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate
SMILESC[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
InChIKeyHYJRTXSYDAFGJK-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.60
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 (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate (CID 1734) is (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate is C[N+]1(C)CCC(OC(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate?
The InChIKey is HYJRTXSYDAFGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate?
(1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate has a molecular weight of 324.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 2,2-diphenylacetate is sourced from PubChem (CID 1734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).