[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide

C26H31BrF3NO4 — CID 158849145

About [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide

[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide (PubChem CID 158849145) has the molecular formula C26H31BrF3NO4 and a molecular weight of 558.44 g/mol. Its IUPAC name is [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide.

Molecular Properties

• Compound Name: [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide
• PubChem CID: 158849145
• Molecular Formula: C26H31BrF3NO4
• Molecular Weight: 558.44 g/mol
• Exact Mass: 557.14
• IUPAC Name: [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide
• SMILES: C.Cc1ccc(C(O)(C(=O)OC2CC3C4O[C@@H]4[C@H](C2)[N+]3(C)C)c2ccc(C(F)(F)F)cc2)cc1.[Br-]
• InChI: InChI=1S/C25H27F3NO4.CH4.BrH/c1-14-4-6-15(7-5-14)24(31,16-8-10-17(11-9-16)25(26,27)28)23(30)32-18-12-19-21-22(33-21)20(13-18)29(19,2)3;;/h4-11,18-22,31H,12-13H2,1-3H3;1H4;1H/q+1;;/p-1/t18?,19-,20?,21+,22?,24?;;/m0../s1
• InChIKey: LKAULBPPDCRJHU-ZLAYBPBQSA-M
• XLogP: 1.19
• TPSA: 59.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.44
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide?

The IUPAC name of [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide (CID 158849145) is [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide.

What is the SMILES notation for [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide?

The canonical SMILES for [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide is C.Cc1ccc(C(O)(C(=O)OC2CC3C4O[C@@H]4[C@H](C2)[N+]3(C)C)c2ccc(C(F)(F)F)cc2)cc1.[Br-].

What is the InChIKey of [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide?

The InChIKey is LKAULBPPDCRJHU-ZLAYBPBQSA-M. The full InChI is InChI=1S/C25H27F3NO4.CH4.BrH/c1-14-4-6-15(7-5-14)24(31,16-8-10-17(11-9-16)25(26,27)28)23(30)32-18-12-19-21-22(33-21)20(13-18)29(19,2)3;;/h4-11,18-22,31H,12-13H2,1-3H3;1H4;1H/q+1;;/p-1/t18?,19-,20?,21+,22?,24?;;/m0../s1.

What are the key properties of [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide?

[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide has a molecular weight of 558.44 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide is sourced from PubChem (CID 158849145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).