[(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate

C31H41F3N2O6S — CID 66959435

About [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate

[(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate (PubChem CID 66959435) has the molecular formula C31H41F3N2O6S and a molecular weight of 626.74 g/mol. Its IUPAC name is [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
• PubChem CID: 66959435
• Molecular Formula: C31H41F3N2O6S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.26
• IUPAC Name: [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate
• SMILES: CN(C)c1cccc(OCCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](O)(c2cccs2)C2CCCC2)C3)c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C29H41N2O4S.C2HF3O2/c1-30(2)24-10-5-11-25(20-24)34-18-7-15-31-16-13-22(14-17-31)26(21-31)35-28(32)29(33,23-8-3-4-9-23)27-12-6-19-36-27;3-2(4,5)1(6)7/h5-6,10-12,19-20,22-23,26,33H,3-4,7-9,13-18,21H2,1-2H3;(H,6,7)/q+1;/p-1/t22?,26-,29+,31?;/m0./s1
• InChIKey: PZGGZOMINHWEBL-FPECWBOSSA-M
• XLogP: 4.11
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate (CID 66959435) is [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate is CN(C)c1cccc(OCCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](O)(c2cccs2)C2CCCC2)C3)c1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate?

The InChIKey is PZGGZOMINHWEBL-FPECWBOSSA-M. The full InChI is InChI=1S/C29H41N2O4S.C2HF3O2/c1-30(2)24-10-5-11-25(20-24)34-18-7-15-31-16-13-22(14-17-31)26(21-31)35-28(32)29(33,23-8-3-4-9-23)27-12-6-19-36-27;3-2(4,5)1(6)7/h5-6,10-12,19-20,22-23,26,33H,3-4,7-9,13-18,21H2,1-2H3;(H,6,7)/q+1;/p-1/t22?,26-,29+,31?;/m0./s1.

What are the key properties of [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate?

[(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate has a molecular weight of 626.74 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-[3-(dimethylamino)phenoxy]propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 66959435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).