5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole

C20H28N3O2+ — CID 158614564

About 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole

5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole (PubChem CID 158614564) has the molecular formula C20H28N3O2+ and a molecular weight of 342.46 g/mol. Its IUPAC name is 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole
• PubChem CID: 158614564
• Molecular Formula: C20H28N3O2+
• Molecular Weight: 342.46 g/mol
• Exact Mass: 342.22
• IUPAC Name: 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole
• SMILES: Cc1ccc(N2CC[N+]3(CC2)CC(COCc2cc(C)on2)C3)cc1
• InChI: InChI=1S/C20H28N3O2/c1-16-3-5-20(6-4-16)22-7-9-23(10-8-22)12-18(13-23)14-24-15-19-11-17(2)25-21-19/h3-6,11,18H,7-10,12-15H2,1-2H3/q+1
• InChIKey: FRFQJWXDVHHTJZ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 38.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.46
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole?

The IUPAC name of 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole (CID 158614564) is 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole?

The canonical SMILES for 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole is Cc1ccc(N2CC[N+]3(CC2)CC(COCc2cc(C)on2)C3)cc1.

What is the InChIKey of 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole?

The InChIKey is FRFQJWXDVHHTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N3O2/c1-16-3-5-20(6-4-16)22-7-9-23(10-8-22)12-18(13-23)14-24-15-19-11-17(2)25-21-19/h3-6,11,18H,7-10,12-15H2,1-2H3/q+1.

What are the key properties of 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole?

5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole has a molecular weight of 342.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-3-[[7-(4-methylphenyl)-7-aza-4-azoniaspiro[3.5]nonan-2-yl]methoxymethyl]-1,2-oxazole is sourced from PubChem (CID 158614564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).