bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide

C30H30BrF2NO4 — CID 89106330

About bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide

bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide (PubChem CID 89106330) has the molecular formula C30H30BrF2NO4 and a molecular weight of 586.47 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide.

Molecular Properties

• Compound Name: bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
• PubChem CID: 89106330
• Molecular Formula: C30H30BrF2NO4
• Molecular Weight: 586.47 g/mol
• Exact Mass: 585.13
• IUPAC Name: bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
• SMILES: COc1ccc(C(=O)C[N+]23CCC(CC2)C(C(=O)OC(c2cccc(F)c2)c2cccc(F)c2)C3)cc1.[Br-]
• InChI: InChI=1S/C30H30F2NO4.BrH/c1-36-26-10-8-21(9-11-26)28(34)19-33-14-12-20(13-15-33)27(18-33)30(35)37-29(22-4-2-6-24(31)16-22)23-5-3-7-25(32)17-23;/h2-11,16-17,20,27,29H,12-15,18-19H2,1H3;1H/q+1;/p-1
• InChIKey: SLCNFBVJBWSSFM-UHFFFAOYSA-M
• XLogP: 2.35
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.47
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?

The IUPAC name of bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide (CID 89106330) is bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide.

What is the SMILES notation for bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?

The canonical SMILES for bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide is COc1ccc(C(=O)C[N+]23CCC(CC2)C(C(=O)OC(c2cccc(F)c2)c2cccc(F)c2)C3)cc1.[Br-].

What is the InChIKey of bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?

The InChIKey is SLCNFBVJBWSSFM-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30F2NO4.BrH/c1-36-26-10-8-21(9-11-26)28(34)19-33-14-12-20(13-15-33)27(18-33)30(35)37-29(22-4-2-6-24(31)16-22)23-5-3-7-25(32)17-23;/h2-11,16-17,20,27,29H,12-15,18-19H2,1H3;1H/q+1;/p-1.

What are the key properties of bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide?

bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide has a molecular weight of 586.47 g/mol, XLogP of 2.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide is sourced from PubChem (CID 89106330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).