2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide

C26H31BrN2O3S2 — CID 10053613

About 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide

2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide (PubChem CID 10053613) has the molecular formula C26H31BrN2O3S2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide
• PubChem CID: 10053613
• Molecular Formula: C26H31BrN2O3S2
• Molecular Weight: 563.58 g/mol
• Exact Mass: 562.10
• IUPAC Name: 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide
• SMILES: O=C(N[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1.[Br-]
• InChI: InChI=1S/C26H30N2O3S2.BrH/c29-25(26(30,23-9-4-17-32-23)24-10-5-18-33-24)27-22-19-28(14-11-20(22)12-15-28)13-6-16-31-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,30H,6,11-16,19H2;1H/t20?,22-,28?;/m0./s1
• InChIKey: HMMFYOXCKMHKFL-JXJWEVJGSA-N
• XLogP: 1.24
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide?

The IUPAC name of 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide (CID 10053613) is 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide.

What is the SMILES notation for 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide?

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

What is the InChIKey of 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide?

The InChIKey is HMMFYOXCKMHKFL-JXJWEVJGSA-N. The full InChI is InChI=1S/C26H30N2O3S2.BrH/c29-25(26(30,23-9-4-17-32-23)24-10-5-18-33-24)27-22-19-28(14-11-20(22)12-15-28)13-6-16-31-21-7-2-1-3-8-21;/h1-5,7-10,17-18,20,22,30H,6,11-16,19H2;1H/t20?,22-,28?;/m0./s1.

What are the key properties of 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide?

2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide has a molecular weight of 563.58 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]-2,2-dithiophen-2-ylacetamide bromide is sourced from PubChem (CID 10053613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).