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'}

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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).