ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate

C25H30F3NO7S2 — CID 11180698

About ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate

ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate (PubChem CID 11180698) has the molecular formula C25H30F3NO7S2 and a molecular weight of 577.64 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate
• PubChem CID: 11180698
• Molecular Formula: C25H30F3NO7S2
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.14
• IUPAC Name: ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate
• SMILES: CCOC(=O)CCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C23H30NO5S2.C2HF3O2/c1-2-28-21(25)8-3-11-24-12-9-17(10-13-24)18(16-24)29-22(26)23(27,19-6-4-14-30-19)20-7-5-15-31-20;3-2(4,5)1(6)7/h4-7,14-15,17-18,27H,2-3,8-13,16H2,1H3;(H,6,7)/q+1;/p-1/t17?,18-,24?;/m0./s1
• InChIKey: FJYCPQMVHUKUGC-SPVPNRHKSA-M
• XLogP: 2.84
• TPSA: 112.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate?

The IUPAC name of ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate (CID 11180698) is ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate.

What is the SMILES notation for ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate?

The canonical SMILES for ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate is CCOC(=O)CCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.O=C([O-])C(F)(F)F.

What is the InChIKey of ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate?

The InChIKey is FJYCPQMVHUKUGC-SPVPNRHKSA-M. The full InChI is InChI=1S/C23H30NO5S2.C2HF3O2/c1-2-28-21(25)8-3-11-24-12-9-17(10-13-24)18(16-24)29-22(26)23(27,19-6-4-14-30-19)20-7-5-15-31-20;3-2(4,5)1(6)7/h4-7,14-15,17-18,27H,2-3,8-13,16H2,1H3;(H,6,7)/q+1;/p-1/t17?,18-,24?;/m0./s1.

What are the key properties of ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate?

ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate has a molecular weight of 577.64 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(3R)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]butanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11180698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).