[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate

C28H33N2O3+ — CID 11597457

IUPAC[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCCc2ccccn2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33N2O3/c1-30(20-10-16-25-15-8-9-19-29-25)21-17-26(18-22-30)33-27(31)28(32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-9,11-15,19,26,32H,10,16-18,20-22H2,1H3/q+1
InChIKeyOARGCDXTKMTSDP-UHFFFAOYSA-N
MW445.58 g/mol
LogP4.10
Rot. Bonds8

About [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate

[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 11597457) has the molecular formula C28H33N2O3+ and a molecular weight of 445.58 g/mol. Its IUPAC name is [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID11597457
Molecular FormulaC28H33N2O3+
Molecular Weight445.58 g/mol
Exact Mass445.25
IUPAC Name[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate
SMILESC[N+]1(CCCc2ccccn2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H33N2O3/c1-30(20-10-16-25-15-8-9-19-29-25)21-17-26(18-22-30)33-27(31)28(32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-9,11-15,19,26,32H,10,16-18,20-22H2,1H3/q+1
InChIKeyOARGCDXTKMTSDP-UHFFFAOYSA-N
XLogP4.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate (CID 11597457) is [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate is C[N+]1(CCCc2ccccn2)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is OARGCDXTKMTSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2O3/c1-30(20-10-16-25-15-8-9-19-29-25)21-17-26(18-22-30)33-27(31)28(32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2-9,11-15,19,26,32H,10,16-18,20-22H2,1H3/q+1.
What are the key properties of [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate?
[1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 445.58 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-1-(3-pyridin-2-ylpropyl)piperidin-1-ium-4-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 11597457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).