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

C27H35BrNO3+ — CID 121346870

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

2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol (PubChem CID 121346870) has the molecular formula C27H35BrNO3+ and a molecular weight of 501.49 g/mol. Its IUPAC name is 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol.

Molecular Properties

• Compound Name: 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol
• PubChem CID: 121346870
• Molecular Formula: C27H35BrNO3+
• Molecular Weight: 501.49 g/mol
• Exact Mass: 500.18
• IUPAC Name: 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol
• SMILES: OC(CO[C@@H]1C2CC[N+](CCCOc3ccccc3)(CC2)[C@@H]1Br)(c1ccccc1)C1CC1
• InChI: InChI=1S/C27H35BrNO3/c28-26-25(32-20-27(30,23-12-13-23)22-8-3-1-4-9-22)21-14-17-29(26,18-15-21)16-7-19-31-24-10-5-2-6-11-24/h1-6,8-11,21,23,25-26,30H,7,12-20H2/q+1/t21?,25-,26+,27?,29?/m1/s1
• InChIKey: IWBNAFTYFNBLID-MTVFHZCYSA-N
• XLogP: 5.10
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	5.10
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-cyclopropyl-1-phenylethanol?

The IUPAC name of 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol (CID 121346870) is 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-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-cyclopropyl-1-phenylethanol?

The canonical SMILES for 2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol is OC(CO[C@@H]1C2CC[N+](CCCOc3ccccc3)(CC2)[C@@H]1Br)(c1ccccc1)C1CC1.

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

The InChIKey is IWBNAFTYFNBLID-MTVFHZCYSA-N. The full InChI is InChI=1S/C27H35BrNO3/c28-26-25(32-20-27(30,23-12-13-23)22-8-3-1-4-9-22)21-14-17-29(26,18-15-21)16-7-19-31-24-10-5-2-6-11-24/h1-6,8-11,21,23,25-26,30H,7,12-20H2/q+1/t21?,25-,26+,27?,29?/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-cyclopropyl-1-phenylethanol?

2-[[(2R,3R)-2-bromo-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-cyclopropyl-1-phenylethanol has a molecular weight of 501.49 g/mol, XLogP of 5.10, 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-cyclopropyl-1-phenylethanol is sourced from PubChem (CID 121346870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).