[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide

C28H32BrNO2 — CID 24842917

IUPAC[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide
SMILESC[N+]1(C(COC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C28H32NO2.BrH/c1-29(20-12-5-13-21-29)26(23-14-6-2-7-15-23)22-31-28(30)27(24-16-8-3-9-17-24)25-18-10-4-11-19-25;/h2-4,6-11,14-19,26-27H,5,12-13,20-22H2,1H3;1H/q+1;/p-1
InChIKeyWBCVVIANVHAFCK-UHFFFAOYSA-M
MW494.47 g/mol
LogP2.74
Rot. Bonds7

About [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide

[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide (PubChem CID 24842917) has the molecular formula C28H32BrNO2 and a molecular weight of 494.47 g/mol. Its IUPAC name is [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide.

Molecular Properties

Compound Name[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide
PubChem CID24842917
Molecular FormulaC28H32BrNO2
Molecular Weight494.47 g/mol
Exact Mass493.16
IUPAC Name[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide
SMILESC[N+]1(C(COC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)CCCCC1.[Br-]
InChIInChI=1S/C28H32NO2.BrH/c1-29(20-12-5-13-21-29)26(23-14-6-2-7-15-23)22-31-28(30)27(24-16-8-3-9-17-24)25-18-10-4-11-19-25;/h2-4,6-11,14-19,26-27H,5,12-13,20-22H2,1H3;1H/q+1;/p-1
InChIKeyWBCVVIANVHAFCK-UHFFFAOYSA-M
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide?
The IUPAC name of [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide (CID 24842917) is [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide.
What is the SMILES notation for [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide?
The canonical SMILES for [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide is C[N+]1(C(COC(=O)C(c2ccccc2)c2ccccc2)c2ccccc2)CCCCC1.[Br-].
What is the InChIKey of [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide?
The InChIKey is WBCVVIANVHAFCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H32NO2.BrH/c1-29(20-12-5-13-21-29)26(23-14-6-2-7-15-23)22-31-28(30)27(24-16-8-3-9-17-24)25-18-10-4-11-19-25;/h2-4,6-11,14-19,26-27H,5,12-13,20-22H2,1H3;1H/q+1;/p-1.
What are the key properties of [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide?
[2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide has a molecular weight of 494.47 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpiperidin-1-ium-1-yl)-2-phenylethyl] 2,2-diphenylacetate bromide is sourced from PubChem (CID 24842917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).