bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)

C58H70F8N2O12S2 — CID 159665001

About bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)

bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate) (PubChem CID 159665001) has the molecular formula C58H70F8N2O12S2 and a molecular weight of 1203.32 g/mol. Its IUPAC name is bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate).

Molecular Properties

• Compound Name: bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)
• PubChem CID: 159665001
• Molecular Formula: C58H70F8N2O12S2
• Molecular Weight: 1203.32 g/mol
• Exact Mass: 1202.42
• IUPAC Name: bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)
• SMILES: O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F
• InChI: InChI=1S/2C27H35FNO4S.2C2HF3O2/c2*28-22-8-10-23(11-9-22)32-17-4-14-29-15-12-20(13-16-29)24(19-29)33-26(30)27(31,21-5-1-2-6-21)25-7-3-18-34-25;2*3-2(4,5)1(6)7/h2*3,7-11,18,20-21,24,31H,1-2,4-6,12-17,19H2;2*(H,6,7)/q2*+1;;/p-2/t2*20?,24-,27+,29?;;/m00../s1
• InChIKey: RGVXNESLKILIIE-GZAKOIQUSA-L
• XLogP: 8.37
• TPSA: 191.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.32
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)?

The IUPAC name of bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate) (CID 159665001) is bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate).

What is the SMILES notation for bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)?

The canonical SMILES for bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate) is O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C(O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)[C@](O)(c1cccs1)C1CCCC1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.

What is the InChIKey of bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)?

The InChIKey is RGVXNESLKILIIE-GZAKOIQUSA-L. The full InChI is InChI=1S/2C27H35FNO4S.2C2HF3O2/c2*28-22-8-10-23(11-9-22)32-17-4-14-29-15-12-20(13-16-29)24(19-29)33-26(30)27(31,21-5-1-2-6-21)25-7-3-18-34-25;2*3-2(4,5)1(6)7/h2*3,7-11,18,20-21,24,31H,1-2,4-6,12-17,19H2;2*(H,6,7)/q2*+1;;/p-2/t2*20?,24-,27+,29?;;/m00../s1.

What are the key properties of bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate)?

bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate) has a molecular weight of 1203.32 g/mol, XLogP of 8.37, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(3R)-1-[3-(4-fluorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 159665001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).