[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate

C32H37N2O3+ — CID 69276187

About [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate

[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate (PubChem CID 69276187) has the molecular formula C32H37N2O3+ and a molecular weight of 497.66 g/mol. Its IUPAC name is [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate
• PubChem CID: 69276187
• Molecular Formula: C32H37N2O3+
• Molecular Weight: 497.66 g/mol
• Exact Mass: 497.28
• IUPAC Name: [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate
• SMILES: Cc1cccc(N(Cc2ccccc2)C(=O)OC2C[N+]3(CCc4ccc5c(c4)CCO5)CCC2CC3)c1
• InChI: InChI=1S/C32H37N2O3/c1-24-6-5-9-29(20-24)33(22-26-7-3-2-4-8-26)32(35)37-31-23-34(17-13-27(31)14-18-34)16-12-25-10-11-30-28(21-25)15-19-36-30/h2-11,20-21,27,31H,12-19,22-23H2,1H3/q+1
• InChIKey: ICTAPUSDSZKSNR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.66
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate?

The IUPAC name of [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate (CID 69276187) is [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate.

What is the SMILES notation for [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate?

The canonical SMILES for [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate is Cc1cccc(N(Cc2ccccc2)C(=O)OC2C[N+]3(CCc4ccc5c(c4)CCO5)CCC2CC3)c1.

What is the InChIKey of [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate?

The InChIKey is ICTAPUSDSZKSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N2O3/c1-24-6-5-9-29(20-24)33(22-26-7-3-2-4-8-26)32(35)37-31-23-34(17-13-27(31)14-18-34)16-12-25-10-11-30-28(21-25)15-19-36-30/h2-11,20-21,27,31H,12-19,22-23H2,1H3/q+1.

What are the key properties of [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate?

[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate has a molecular weight of 497.66 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-(3-methylphenyl)carbamate is sourced from PubChem (CID 69276187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).