[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide

C26H35BrN2O4S — CID 159172701

About [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide

[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide (PubChem CID 159172701) has the molecular formula C26H35BrN2O4S and a molecular weight of 551.55 g/mol. Its IUPAC name is [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide.

Molecular Properties

• Compound Name: [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide
• PubChem CID: 159172701
• Molecular Formula: C26H35BrN2O4S
• Molecular Weight: 551.55 g/mol
• Exact Mass: 550.15
• IUPAC Name: [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide
• SMILES: Cc1cc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4cccs4)CCCCCC2)C3)on1.[Br-]
• InChI: InChI=1S/C26H35N2O4S.BrH/c1-19-15-22(32-27-19)16-21(29)17-28-12-8-20(9-13-28)23(18-28)31-25(30)26(24-7-6-14-33-24)10-4-2-3-5-11-26;/h6-7,14-15,20,23H,2-5,8-13,16-18H2,1H3;1H/q+1;/p-1/t20?,23-,28?;/m0./s1
• InChIKey: SSPTUZIGJFUQRK-UPGPKNOMSA-M
• XLogP: 1.60
• TPSA: 69.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide?

The IUPAC name of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide (CID 159172701) is [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide.

What is the SMILES notation for [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide?

The canonical SMILES for [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide is Cc1cc(CC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(c4cccs4)CCCCCC2)C3)on1.[Br-].

What is the InChIKey of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide?

The InChIKey is SSPTUZIGJFUQRK-UPGPKNOMSA-M. The full InChI is InChI=1S/C26H35N2O4S.BrH/c1-19-15-22(32-27-19)16-21(29)17-28-12-8-20(9-13-28)23(18-28)31-25(30)26(24-7-6-14-33-24)10-4-2-3-5-11-26;/h6-7,14-15,20,23H,2-5,8-13,16-18H2,1H3;1H/q+1;/p-1/t20?,23-,28?;/m0./s1.

What are the key properties of [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide?

[(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide has a molecular weight of 551.55 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[3-(3-methyl-1,2-oxazol-5-yl)-2-oxopropyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-thiophen-2-ylcycloheptane-1-carboxylate bromide is sourced from PubChem (CID 159172701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).