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

C54H72N2O6+2 — CID 169425228

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

1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol (PubChem CID 169425228) has the molecular formula C54H72N2O6+2 and a molecular weight of 845.18 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol.

Molecular Properties

• Compound Name: 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
• PubChem CID: 169425228
• Molecular Formula: C54H72N2O6+2
• Molecular Weight: 845.18 g/mol
• Exact Mass: 844.54
• IUPAC Name: 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol
• SMILES: OC(CO[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)C1CC1.OC(CO[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)C1CC1
• InChI: InChI=1S/2C27H36NO3/c2*29-27(24-12-13-24,23-8-3-1-4-9-23)21-31-26-20-28(17-14-22(26)15-18-28)16-7-19-30-25-10-5-2-6-11-25/h2*1-6,8-11,22,24,26,29H,7,12-21H2/q2*+1/t2*22?,26-,27?,28?/m10/s1
• InChIKey: FWLJDYHDDYRUPG-ADHCCXMHSA-N
• XLogP: 8.76
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.18
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?

The IUPAC name of 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol (CID 169425228) is 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol.

What is the SMILES notation for 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?

The canonical SMILES for 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol is OC(CO[C@@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)C1CC1.OC(CO[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)C1CC1.

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

The InChIKey is FWLJDYHDDYRUPG-ADHCCXMHSA-N. The full InChI is InChI=1S/2C27H36NO3/c2*29-27(24-12-13-24,23-8-3-1-4-9-23)21-31-26-20-28(17-14-22(26)15-18-28)16-7-19-30-25-10-5-2-6-11-25/h2*1-6,8-11,22,24,26,29H,7,12-21H2/q2*+1/t2*22?,26-,27?,28?/m10/s1.

What are the key properties of 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol?

1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol has a molecular weight of 845.18 g/mol, XLogP of 8.76, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-2-[[(3S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol;1-cyclopropyl-2-[[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl]oxy]-1-phenylethanol is sourced from PubChem (CID 169425228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).