4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C40H55N2O6+ — CID 159834144

About 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 159834144) has the molecular formula C40H55N2O6+ and a molecular weight of 659.89 g/mol. Its IUPAC name is 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• PubChem CID: 159834144
• Molecular Formula: C40H55N2O6+
• Molecular Weight: 659.89 g/mol
• Exact Mass: 659.41
• IUPAC Name: 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• SMILES: C[C@@H](Cc1ccc(OCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1)NC[C@H](O)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C40H54N2O6/c1-29(41-25-38(45)32-13-16-37(44)33(24-32)27-43)23-30-11-14-36(15-12-30)47-22-21-42-19-17-31(18-20-42)39(26-42)48-28-40(46,35-9-5-6-10-35)34-7-3-2-4-8-34/h2-4,7-8,11-16,24,29,31,35,38-39,41,43,45-46H,5-6,9-10,17-23,25-28H2,1H3/p+1/t29-,31?,38-,39-,40+,42?/m0/s1
• InChIKey: NNVNGSOXKICAKB-PLFRIHHWSA-O
• XLogP: 5.22
• TPSA: 111.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.89
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The IUPAC name of 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 159834144) is 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

What is the SMILES notation for 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The canonical SMILES for 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is C[C@@H](Cc1ccc(OCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1)NC[C@H](O)c1ccc(O)c(CO)c1.

What is the InChIKey of 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The InChIKey is NNVNGSOXKICAKB-PLFRIHHWSA-O. The full InChI is InChI=1S/C40H54N2O6/c1-29(41-25-38(45)32-13-16-37(44)33(24-32)27-43)23-30-11-14-36(15-12-30)47-22-21-42-19-17-31(18-20-42)39(26-42)48-28-40(46,35-9-5-6-10-35)34-7-3-2-4-8-34/h2-4,7-8,11-16,24,29,31,35,38-39,41,43,45-46H,5-6,9-10,17-23,25-28H2,1H3/p+1/t29-,31?,38-,39-,40+,42?/m0/s1.

What are the key properties of 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 659.89 g/mol, XLogP of 5.22, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-[[(2S)-1-[4-[2-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 159834144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).