[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate

C30H35N2O3S+ — CID 69275742

About [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate

[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate (PubChem CID 69275742) has the molecular formula C30H35N2O3S+ and a molecular weight of 503.69 g/mol. Its IUPAC name is [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate.

Molecular Properties

• Compound Name: [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate
• PubChem CID: 69275742
• Molecular Formula: C30H35N2O3S+
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.24
• IUPAC Name: [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate
• SMILES: Cc1cccc(N(C)C(=O)O[C@H]2C[N+]3(CCc4ccc5c(c4)CCO5)CCC2CC3)c1-c1cccs1
• InChI: InChI=1S/C30H35N2O3S/c1-21-5-3-6-25(29(21)28-7-4-18-36-28)31(2)30(33)35-27-20-32(15-11-23(27)12-16-32)14-10-22-8-9-26-24(19-22)13-17-34-26/h3-9,18-19,23,27H,10-17,20H2,1-2H3/q+1/t23?,27-,32?/m0/s1
• InChIKey: BYDZEKUWATUFKH-BRFPSQFKSA-N
• XLogP: 6.08
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate (CID 69275742) is [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate.

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

The canonical SMILES for [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate is Cc1cccc(N(C)C(=O)O[C@H]2C[N+]3(CCc4ccc5c(c4)CCO5)CCC2CC3)c1-c1cccs1.

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

The InChIKey is BYDZEKUWATUFKH-BRFPSQFKSA-N. The full InChI is InChI=1S/C30H35N2O3S/c1-21-5-3-6-25(29(21)28-7-4-18-36-28)31(2)30(33)35-27-20-32(15-11-23(27)12-16-32)14-10-22-8-9-26-24(19-22)13-17-34-26/h3-9,18-19,23,27H,10-17,20H2,1-2H3/q+1/t23?,27-,32?/m0/s1.

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

[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate has a molecular weight of 503.69 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-methyl-N-(3-methyl-2-thiophen-2-ylphenyl)carbamate is sourced from PubChem (CID 69275742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).