1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

C18H28NO2+ — CID 4583714

IUPAC1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC(c1ccccc1)C1OCC(C[N+]2(C)CCCCC2)O1
InChIInChI=1S/C18H28NO2/c1-15(16-9-5-3-6-10-16)18-20-14-17(21-18)13-19(2)11-7-4-8-12-19/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3/q+1
InChIKeyJGEAUUUFVBZFSN-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.16
Rot. Bonds4

About 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium

1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (PubChem CID 4583714) has the molecular formula C18H28NO2+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
PubChem CID4583714
Molecular FormulaC18H28NO2+
Molecular Weight290.43 g/mol
Exact Mass290.21
IUPAC Name1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium
SMILESCC(c1ccccc1)C1OCC(C[N+]2(C)CCCCC2)O1
InChIInChI=1S/C18H28NO2/c1-15(16-9-5-3-6-10-16)18-20-14-17(21-18)13-19(2)11-7-4-8-12-19/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3/q+1
InChIKeyJGEAUUUFVBZFSN-UHFFFAOYSA-N
XLogP3.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium with MolForge

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

Launch Full Analysis

Related Compounds

Oxapium Iodide
CID 168884
Piperidinium, 1-((2,2-diphenyl-1,3-dioxolan-4-yl)methyl)-1-methyl-, iodide (1:1)
CID 210301
4-[[2-[2-(4-Tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]morpholine
CID 3542201
Oxapium
CID 4613
4-{2-[2-(4-tert-Butyl-phenyl)-ethyl]-[1,3]dioxolan-4-ylmethyl}-4-methyl-morpholin-4-ium
CID 16682490
1-Methyl-1-{[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl}piperidinium
CID 16188406
4-benzyl-1-[[(2S,4R)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027489
4-benzyl-1-[[(2S,4S)-2-cyclohexyl-2-phenyl-1,3-dioxolan-4-yl]methyl]piperidine
CID 127027492
4-Benzyl-1-[(2,2-dicyclohexyl-1,3-dioxolan-4-yl)methyl]piperidine
CID 127027494
4-Benzyl-1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperidine
CID 127028726
4-Benzyl-1-[(2,2-diphenyl-1,3-dioxolan-4-yl)methyl]piperidine
CID 127028730
[(2R,5S)-5-benzhydryl-1,4-dioxan-2-yl]methyl-trimethylazanium iodide
CID 156013386

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The IUPAC name of 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium (CID 4583714) is 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is CC(c1ccccc1)C1OCC(C[N+]2(C)CCCCC2)O1.
What is the InChIKey of 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
The InChIKey is JGEAUUUFVBZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO2/c1-15(16-9-5-3-6-10-16)18-20-14-17(21-18)13-19(2)11-7-4-8-12-19/h3,5-6,9-10,15,17-18H,4,7-8,11-14H2,1-2H3/q+1.
What are the key properties of 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium?
1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium has a molecular weight of 290.43 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[[2-(1-phenylethyl)-1,3-dioxolan-4-yl]methyl]piperidin-1-ium is sourced from PubChem (CID 4583714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).