[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide

C25H32BrNO4S — CID 10301703

About [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide (PubChem CID 10301703) has the molecular formula C25H32BrNO4S and a molecular weight of 522.51 g/mol. Its IUPAC name is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide.

Molecular Properties

• Compound Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
• PubChem CID: 10301703
• Molecular Formula: C25H32BrNO4S
• Molecular Weight: 522.51 g/mol
• Exact Mass: 521.12
• IUPAC Name: [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide
• SMILES: C=CCC(O)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.[Br-]
• InChI: InChI=1S/C25H32NO4S.BrH/c1-2-13-25(28,23-10-6-18-31-23)24(27)30-22-19-26(15-11-20(22)12-16-26)14-7-17-29-21-8-4-3-5-9-21;/h2-6,8-10,18,20,22,28H,1,7,11-17,19H2;1H/q+1;/p-1/t20?,22-,25?,26?;/m0./s1
• InChIKey: VNDDTXJENUQNEZ-HIJBICPQSA-M
• XLogP: 1.14
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.51
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide?

The IUPAC name of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide (CID 10301703) is [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide.

What is the SMILES notation for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide?

The canonical SMILES for [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide is C=CCC(O)(C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)c1cccs1.[Br-].

What is the InChIKey of [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide?

The InChIKey is VNDDTXJENUQNEZ-HIJBICPQSA-M. The full InChI is InChI=1S/C25H32NO4S.BrH/c1-2-13-25(28,23-10-6-18-31-23)24(27)30-22-19-26(15-11-20(22)12-16-26)14-7-17-29-21-8-4-3-5-9-21;/h2-6,8-10,18,20,22,28H,1,7,11-17,19H2;1H/q+1;/p-1/t20?,22-,25?,26?;/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-ylpent-4-enoate bromide?

[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-thiophen-2-ylpent-4-enoate bromide has a molecular weight of 522.51 g/mol, XLogP of 1.14, 10 rotatable bonds, 1 hydrogen bond donors, and 5 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-ylpent-4-enoate bromide is sourced from PubChem (CID 10301703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).