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

C30H35N2O3S+ — CID 69275741

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

[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 69275741) 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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate
• PubChem CID: 69275741
• 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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate
• SMILES: Cc1cccc(N(Cc2cccs2)C(=O)O[C@H]2C[N+]3(CCc4ccc5c(c4)CCO5)CCC2CC3)c1
• InChI: InChI=1S/C30H35N2O3S/c1-22-4-2-5-26(18-22)31(20-27-6-3-17-36-27)30(33)35-29-21-32(14-10-24(29)11-15-32)13-9-23-7-8-28-25(19-23)12-16-34-28/h2-8,17-19,24,29H,9-16,20-21H2,1H3/q+1/t24?,29-,32?/m0/s1
• InChIKey: FSXYZPIDDGTUJS-KMXNVQKHSA-N
• XLogP: 5.99
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	5.99
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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate (CID 69275741) is [(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate is Cc1cccc(N(Cc2cccs2)C(=O)O[C@H]2C[N+]3(CCc4ccc5c(c4)CCO5)CCC2CC3)c1.

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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate?

The InChIKey is FSXYZPIDDGTUJS-KMXNVQKHSA-N. The full InChI is InChI=1S/C30H35N2O3S/c1-22-4-2-5-26(18-22)31(20-27-6-3-17-36-27)30(33)35-29-21-32(14-10-24(29)11-15-32)13-9-23-7-8-28-25(19-23)12-16-34-28/h2-8,17-19,24,29H,9-16,20-21H2,1H3/q+1/t24?,29-,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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate?

[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 503.69 g/mol, XLogP of 5.99, 7 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-(3-methylphenyl)-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 69275741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).