[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide

C24H29BrN2O5S — CID 86665852

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide (PubChem CID 86665852) has the molecular formula C24H29BrN2O5S and a molecular weight of 537.48 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide.

Molecular Properties

• Compound Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide
• PubChem CID: 86665852
• Molecular Formula: C24H29BrN2O5S
• Molecular Weight: 537.48 g/mol
• Exact Mass: 536.10
• IUPAC Name: [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide
• SMILES: CS(=O)(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1.[Br-]
• InChI: InChI=1S/C24H29N2O5S.BrH/c1-32(29,30)25-23(20-10-6-3-7-11-20)24(28)31-22-17-26(14-12-19(22)13-15-26)16-21(27)18-8-4-2-5-9-18;/h2-11,19,22-23,25H,12-17H2,1H3;1H/q+1;/p-1/t19?,22-,23?,26?;/m0./s1
• InChIKey: LASCFXOYXYPYKC-FWFAJXIXSA-M
• XLogP: -0.68
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.48
LogP ≤ 5	-0.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide?

The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide (CID 86665852) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide.

What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide?

The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide is CS(=O)(=O)NC(C(=O)O[C@H]1C[N+]2(CC(=O)c3ccccc3)CCC1CC2)c1ccccc1.[Br-].

What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide?

The InChIKey is LASCFXOYXYPYKC-FWFAJXIXSA-M. The full InChI is InChI=1S/C24H29N2O5S.BrH/c1-32(29,30)25-23(20-10-6-3-7-11-20)24(28)31-22-17-26(14-12-19(22)13-15-26)16-21(27)18-8-4-2-5-9-18;/h2-11,19,22-23,25H,12-17H2,1H3;1H/q+1;/p-1/t19?,22-,23?,26?;/m0./s1.

What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide?

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide has a molecular weight of 537.48 g/mol, XLogP of -0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(methanesulfonamido)-2-phenylacetate bromide is sourced from PubChem (CID 86665852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).