4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C38H53N2O6S+ — CID 153305621

About 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 153305621) has the molecular formula C38H53N2O6S+ and a molecular weight of 665.92 g/mol. Its IUPAC name is 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• PubChem CID: 153305621
• Molecular Formula: C38H53N2O6S+
• Molecular Weight: 665.92 g/mol
• Exact Mass: 665.36
• IUPAC Name: 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• SMILES: OCc1cc([C@@H](O)CNCCc2ccc(OCCC[N+]34CCC(CC3)[C@@H](OC[C@](O)(c3cccs3)C3CCCC3)C4)cc2)ccc1O
• InChI: InChI=1S/C38H52N2O6S/c41-26-31-23-30(10-13-34(31)42)35(43)24-39-17-14-28-8-11-33(12-9-28)45-21-4-18-40-19-15-29(16-20-40)36(25-40)46-27-38(44,32-5-1-2-6-32)37-7-3-22-47-37/h3,7-13,22-23,29,32,35-36,39,41,43-44H,1-2,4-6,14-21,24-27H2/p+1/t29?,35-,36-,38+,40?/m0/s1
• InChIKey: GAYNXXQLFWOUDN-WDPSBUBDSA-O
• XLogP: 5.28
• TPSA: 111.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.92
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The IUPAC name of 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 153305621) is 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

What is the SMILES notation for 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The canonical SMILES for 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is OCc1cc([C@@H](O)CNCCc2ccc(OCCC[N+]34CCC(CC3)[C@@H](OC[C@](O)(c3cccs3)C3CCCC3)C4)cc2)ccc1O.

What is the InChIKey of 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The InChIKey is GAYNXXQLFWOUDN-WDPSBUBDSA-O. The full InChI is InChI=1S/C38H52N2O6S/c41-26-31-23-30(10-13-34(31)42)35(43)24-39-17-14-28-8-11-33(12-9-28)45-21-4-18-40-19-15-29(16-20-40)36(25-40)46-27-38(44,32-5-1-2-6-32)37-7-3-22-47-37/h3,7-13,22-23,29,32,35-36,39,41,43-44H,1-2,4-6,14-21,24-27H2/p+1/t29?,35-,36-,38+,40?/m0/s1.

What are the key properties of 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 665.92 g/mol, XLogP of 5.28, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-[2-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 153305621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).