[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide

C45H51BrF6N2O8S3 — CID 143108908

About [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide (PubChem CID 143108908) has the molecular formula C45H51BrF6N2O8S3 and a molecular weight of 1038.00 g/mol. Its IUPAC name is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide.

Molecular Properties

• Compound Name: [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
• PubChem CID: 143108908
• Molecular Formula: C45H51BrF6N2O8S3
• Molecular Weight: 1038.00 g/mol
• Exact Mass: 1036.19
• IUPAC Name: [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
• SMILES: C=CC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1cccs1)C2.O=C(O[C@H]1C[N+]2(CCCC(F)(F)F)CCC1CC2)C(O)(c1cccs1)c1cccs1.O=C([O-])C(F)(F)F.[Br-]
• InChI: InChI=1S/C22H26NO3S.C21H25F3NO3S2.C2HF3O2.BrH/c1-2-12-23-13-10-17(11-14-23)19(16-23)26-21(24)22(25,20-9-6-15-27-20)18-7-4-3-5-8-18;22-20(23,24)8-3-9-25-10-6-15(7-11-25)16(14-25)28-19(26)21(27,17-4-1-12-29-17)18-5-2-13-30-18;3-2(4,5)1(6)7;/h2-9,15,17,19,25H,1,10-14,16H2;1-2,4-5,12-13,15-16,27H,3,6-11,14H2;(H,6,7);1H/q2*+1;;/p-2/t17?,19-,22?,23?;15?,16-,25?;;/m00../s1
• InChIKey: DUGHYXZQILQSEY-DHSFIVDKSA-L
• XLogP: 4.16
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1038.00
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide?

The IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide (CID 143108908) is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide.

What is the SMILES notation for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide?

The canonical SMILES for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide is C=CC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1cccs1)C2.O=C(O[C@H]1C[N+]2(CCCC(F)(F)F)CCC1CC2)C(O)(c1cccs1)c1cccs1.O=C([O-])C(F)(F)F.[Br-].

What is the InChIKey of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide?

The InChIKey is DUGHYXZQILQSEY-DHSFIVDKSA-L. The full InChI is InChI=1S/C22H26NO3S.C21H25F3NO3S2.C2HF3O2.BrH/c1-2-12-23-13-10-17(11-14-23)19(16-23)26-21(24)22(25,20-9-6-15-27-20)18-7-4-3-5-8-18;22-20(23,24)8-3-9-25-10-6-15(7-11-25)16(14-25)28-19(26)21(27,17-4-1-12-29-17)18-5-2-13-30-18;3-2(4,5)1(6)7;/h2-9,15,17,19,25H,1,10-14,16H2;1-2,4-5,12-13,15-16,27H,3,6-11,14H2;(H,6,7);1H/q2*+1;;/p-2/t17?,19-,22?,23?;15?,16-,25?;;/m00../s1.

What are the key properties of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide?

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide has a molecular weight of 1038.00 g/mol, XLogP of 4.16, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-phenyl-2-thiophen-2-ylacetate;2,2,2-trifluoroacetate;[(3R)-1-(4,4,4-trifluorobutyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide is sourced from PubChem (CID 143108908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).