2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol

C28H37BrNO3+ — CID 121346902

About 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol

2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol (PubChem CID 121346902) has the molecular formula C28H37BrNO3+ and a molecular weight of 515.51 g/mol. Its IUPAC name is 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol
• PubChem CID: 121346902
• Molecular Formula: C28H37BrNO3+
• Molecular Weight: 515.51 g/mol
• Exact Mass: 514.20
• IUPAC Name: 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol
• SMILES: OC(CO[C@@H]1C2CC[N+](CCCOc3ccccc3)(CC2)[C@@H]1Br)(c1ccccc1)C1CCC1
• InChI: InChI=1S/C28H37BrNO3/c29-27-26(33-21-28(31,24-11-7-12-24)23-9-3-1-4-10-23)22-15-18-30(27,19-16-22)17-8-20-32-25-13-5-2-6-14-25/h1-6,9-10,13-14,22,24,26-27,31H,7-8,11-12,15-21H2/q+1/t22?,26-,27+,28?,30?/m1/s1
• InChIKey: MFEWYXXVGHRSNJ-IWHAXEIUSA-N
• XLogP: 5.49
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.51
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol?

The IUPAC name of 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol (CID 121346902) is 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol.

What is the SMILES notation for 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol?

The canonical SMILES for 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol is OC(CO[C@@H]1C2CC[N+](CCCOc3ccccc3)(CC2)[C@@H]1Br)(c1ccccc1)C1CCC1.

What is the InChIKey of 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol?

The InChIKey is MFEWYXXVGHRSNJ-IWHAXEIUSA-N. The full InChI is InChI=1S/C28H37BrNO3/c29-27-26(33-21-28(31,24-11-7-12-24)23-9-3-1-4-10-23)22-15-18-30(27,19-16-22)17-8-20-32-25-13-5-2-6-14-25/h1-6,9-10,13-14,22,24,26-27,31H,7-8,11-12,15-21H2/q+1/t22?,26-,27+,28?,30?/m1/s1.

What are the key properties of 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol?

2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol has a molecular weight of 515.51 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclobutyl-1-phenylethanol is sourced from PubChem (CID 121346902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).