N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide

C40H54BrN3O6 — CID 161442430

About N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide

N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide (PubChem CID 161442430) has the molecular formula C40H54BrN3O6 and a molecular weight of 752.79 g/mol. Its IUPAC name is N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide
• PubChem CID: 161442430
• Molecular Formula: C40H54BrN3O6
• Molecular Weight: 752.79 g/mol
• Exact Mass: 751.32
• IUPAC Name: N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide
• SMILES: C[C@@H](NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(OCCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1.[Br-]
• InChI: InChI=1S/C40H53N3O6.BrH/c1-29(41-25-38(46)32-14-17-37(45)36(24-32)42-28-44)30-12-15-35(16-13-30)48-23-7-20-43-21-18-31(19-22-43)39(26-43)49-27-40(47,34-10-5-6-11-34)33-8-3-2-4-9-33;/h2-4,8-9,12-17,24,28-29,31,34,38-39,41,46-47H,5-7,10-11,18-23,25-27H2,1H3,(H-,42,44,45);1H/t29-,31?,38+,39+,40-,43?;/m1./s1
• InChIKey: PIYFFMGTZKWJIF-ATIXFIJYSA-N
• XLogP: 2.82
• TPSA: 120.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	752.79
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide?

The IUPAC name of N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide (CID 161442430) is N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide.

What is the SMILES notation for N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide?

The canonical SMILES for N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide is C[C@@H](NC[C@H](O)c1ccc(O)c(NC=O)c1)c1ccc(OCCC[N+]23CCC(CC2)[C@@H](OC[C@@](O)(c2ccccc2)C2CCCC2)C3)cc1.[Br-].

What is the InChIKey of N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide?

The InChIKey is PIYFFMGTZKWJIF-ATIXFIJYSA-N. The full InChI is InChI=1S/C40H53N3O6.BrH/c1-29(41-25-38(46)32-14-17-37(45)36(24-32)42-28-44)30-12-15-35(16-13-30)48-23-7-20-43-21-18-31(19-22-43)39(26-43)49-27-40(47,34-10-5-6-11-34)33-8-3-2-4-9-33;/h2-4,8-9,12-17,24,28-29,31,34,38-39,41,46-47H,5-7,10-11,18-23,25-27H2,1H3,(H-,42,44,45);1H/t29-,31?,38+,39+,40-,43?;/m1./s1.

What are the key properties of N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide?

N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide has a molecular weight of 752.79 g/mol, XLogP of 2.82, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[[(1R)-1-[4-[3-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]propoxy]phenyl]ethyl]amino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide is sourced from PubChem (CID 161442430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).