(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate

C22H28NO3+ — CID 4832

IUPAC(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
SMILESCC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1
InChIKeyWPUKUEMZZRVAKZ-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.09
Rot. Bonds5

About (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate

(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate (PubChem CID 4832) has the molecular formula C22H28NO3+ and a molecular weight of 354.47 g/mol. Its IUPAC name is (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
PubChem CID4832
Molecular FormulaC22H28NO3+
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate
SMILESCC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1
InChIKeyWPUKUEMZZRVAKZ-UHFFFAOYSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Glycopyrrolate
CID 11693
Benactyzine
CID 9330
3-Quinuclidinyl benzilate
CID 23056
Oxybutynin Hydrochloride
CID 91505
Oxybutynin
CID 4634
Trospium chloride
CID 5284631
Mepenzolate
CID 4057
Spiro(8-azoniabicyclo(3.2.1)octane-8,1'-pyrrolidinium), 3-hydroxy-, chloride, benzilate
CID 107979
Propiverine
CID 4942
Glycopyrronium
CID 3494
Oxyphenonium
CID 5749
Clidinium
CID 2784

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate (CID 4832) is (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate is CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate?
The InChIKey is WPUKUEMZZRVAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO3/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3/q+1.
What are the key properties of (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate?
(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate has a molecular weight of 354.47 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 4832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).