[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate

C27H31N2O3+ — CID 66902221

IUPAC[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCc2ccncc2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31N2O3/c1-29(19-14-22-12-17-28-18-13-22)20-15-25(16-21-29)32-26(30)27(31,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,17-18,25,31H,14-16,19-21H2,1H3/q+1
InChIKeyOEFKCKLOFGDDHJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP3.71
Rot. Bonds7

About [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate

[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 66902221) has the molecular formula C27H31N2O3+ and a molecular weight of 431.56 g/mol. Its IUPAC name is [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID66902221
Molecular FormulaC27H31N2O3+
Molecular Weight431.56 g/mol
Exact Mass431.23
IUPAC Name[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCc2ccncc2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H31N2O3/c1-29(19-14-22-12-17-28-18-13-22)20-15-25(16-21-29)32-26(30)27(31,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,17-18,25,31H,14-16,19-21H2,1H3/q+1
InChIKeyOEFKCKLOFGDDHJ-UHFFFAOYSA-N
XLogP3.71
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-methyl-1-(2-pyrazin-2-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902307
[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902190
[(2R)-1-methyl-1-(2-pyridin-4-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 67328164
[(1R)-1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11611843
[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[1-methyl-1-(3-phenylpropyl)piperidin-1-ium-4-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CID 66902412
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902209
[1-methyl-1-[2-oxo-2-(1,3,5-triazin-2-ylamino)ethyl]pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 89412333
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
CID 517443

Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate (CID 66902221) is [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate is C[N+]1(CCc2ccncc2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is OEFKCKLOFGDDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2O3/c1-29(19-14-22-12-17-28-18-13-22)20-15-25(16-21-29)32-26(30)27(31,23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-13,17-18,25,31H,14-16,19-21H2,1H3/q+1.
What are the key properties of [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
[1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 431.56 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(2-pyridin-4-ylethyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 66902221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).