[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate

C29H38F3NO6S — CID 10145017

About [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate (PubChem CID 10145017) has the molecular formula C29H38F3NO6S and a molecular weight of 585.69 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate
• PubChem CID: 10145017
• Molecular Formula: C29H38F3NO6S
• Molecular Weight: 585.69 g/mol
• Exact Mass: 585.24
• IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate
• SMILES: CCCCCC(O)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C27H38NO4S.C2HF3O2/c1-2-3-7-15-27(30,25-12-8-20-33-25)26(29)32-24-21-28(17-13-22(24)14-18-28)16-9-19-31-23-10-5-4-6-11-23;3-2(4,5)1(6)7/h4-6,8,10-12,20,22,24,30H,2-3,7,9,13-19,21H2,1H3;(H,6,7)/q+1;/p-1/t22?,24-,27?,28?;/m0./s1
• InChIKey: AWBZUDUZPSVGFK-ZTYMJOMLSA-M
• XLogP: 4.44
• TPSA: 95.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.69
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate?

The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate (CID 10145017) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate.

What is the SMILES notation for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate?

The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate is CCCCCC(O)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.O=C([O-])C(F)(F)F.

What is the InChIKey of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate?

The InChIKey is AWBZUDUZPSVGFK-ZTYMJOMLSA-M. The full InChI is InChI=1S/C27H38NO4S.C2HF3O2/c1-2-3-7-15-27(30,25-12-8-20-33-25)26(29)32-24-21-28(17-13-22(24)14-18-28)16-9-19-31-23-10-5-4-6-11-23;3-2(4,5)1(6)7/h4-6,8,10-12,20,22,24,30H,2-3,7,9,13-19,21H2,1H3;(H,6,7)/q+1;/p-1/t22?,24-,27?,28?;/m0./s1.

What are the key properties of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate?

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate has a molecular weight of 585.69 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylheptanoate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10145017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).