4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide

C39H51BrCl2N2O6 — CID 158987320

About 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide

4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide (PubChem CID 158987320) has the molecular formula C39H51BrCl2N2O6 and a molecular weight of 794.66 g/mol. Its IUPAC name is 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide.

Molecular Properties

• Compound Name: 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide
• PubChem CID: 158987320
• Molecular Formula: C39H51BrCl2N2O6
• Molecular Weight: 794.66 g/mol
• Exact Mass: 792.23
• IUPAC Name: 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide
• SMILES: OCc1cc([C@@H](O)CNCc2cc(Cl)c(OCCC[N+]34CCC(CC3)[C@@H](OC[C@@](O)(c3ccccc3)C3CCCC3)C4)c(Cl)c2)ccc1O.[Br-]
• InChI: InChI=1S/C39H50Cl2N2O6.BrH/c40-33-19-27(22-42-23-36(46)29-11-12-35(45)30(21-29)25-44)20-34(41)38(33)48-18-6-15-43-16-13-28(14-17-43)37(24-43)49-26-39(47,32-9-4-5-10-32)31-7-2-1-3-8-31;/h1-3,7-8,11-12,19-21,28,32,36-37,42,44,46-47H,4-6,9-10,13-18,22-26H2;1H/t28?,36-,37-,39+,43?;/m0./s1
• InChIKey: YFVZNQLQRXIQEO-AYCTWIJZSA-N
• XLogP: 3.49
• TPSA: 111.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.66
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide?

The IUPAC name of 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide (CID 158987320) is 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide.

What is the SMILES notation for 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide?

The canonical SMILES for 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide is OCc1cc([C@@H](O)CNCc2cc(Cl)c(OCCC[N+]34CCC(CC3)[C@@H](OC[C@@](O)(c3ccccc3)C3CCCC3)C4)c(Cl)c2)ccc1O.[Br-].

What is the InChIKey of 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide?

The InChIKey is YFVZNQLQRXIQEO-AYCTWIJZSA-N. The full InChI is InChI=1S/C39H50Cl2N2O6.BrH/c40-33-19-27(22-42-23-36(46)29-11-12-35(45)30(21-29)25-44)20-34(41)38(33)48-18-6-15-43-16-13-28(14-17-43)37(24-43)49-26-39(47,32-9-4-5-10-32)31-7-2-1-3-8-31;/h1-3,7-8,11-12,19-21,28,32,36-37,42,44,46-47H,4-6,9-10,13-18,22-26H2;1H/t28?,36-,37-,39+,43?;/m0./s1.

What are the key properties of 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide?

4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide has a molecular weight of 794.66 g/mol, XLogP of 3.49, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-[[3,5-dichloro-4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]methylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide is sourced from PubChem (CID 158987320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).