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

C33H49N2O5+ — CID 158989791

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

4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 158989791) has the molecular formula C33H49N2O5+ and a molecular weight of 553.76 g/mol. Its IUPAC name is 4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

• Compound Name: 4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• PubChem CID: 158989791
• Molecular Formula: C33H49N2O5+
• Molecular Weight: 553.76 g/mol
• Exact Mass: 553.36
• IUPAC Name: 4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
• SMILES: OCc1cc([C@@H](O)CNCCCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)ccc1O
• InChI: InChI=1S/C33H48N2O5/c36-23-27-20-26(12-13-30(27)37)31(38)21-34-16-6-7-17-35-18-14-25(15-19-35)32(22-35)40-24-33(39,29-10-4-5-11-29)28-8-2-1-3-9-28/h1-3,8-9,12-13,20,25,29,31-32,34,36,38-39H,4-7,10-11,14-19,21-24H2/p+1/t25?,31-,32-,33+,35?/m0/s1
• InChIKey: IOQQUZIISYUALW-VLFLRASVSA-O
• XLogP: 3.99
• TPSA: 102.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.76
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	5
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 4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?

The IUPAC name of 4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 158989791) is 4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

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

The canonical SMILES for 4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is OCc1cc([C@@H](O)CNCCCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)ccc1O.

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

The InChIKey is IOQQUZIISYUALW-VLFLRASVSA-O. The full InChI is InChI=1S/C33H48N2O5/c36-23-27-20-26(12-13-30(27)37)31(38)21-34-16-6-7-17-35-18-14-25(15-19-35)32(22-35)40-24-33(39,29-10-4-5-11-29)28-8-2-1-3-9-28/h1-3,8-9,12-13,20,25,29,31-32,34,36,38-39H,4-7,10-11,14-19,21-24H2/p+1/t25?,31-,32-,33+,35?/m0/s1.

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

4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 553.76 g/mol, XLogP of 3.99, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-[4-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 158989791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).