N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide

C43H60BrN3O7 — CID 158009363

About N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide

N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide (PubChem CID 158009363) has the molecular formula C43H60BrN3O7 and a molecular weight of 810.87 g/mol. Its IUPAC name is N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide.

Molecular Properties

• Compound Name: N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide
• PubChem CID: 158009363
• Molecular Formula: C43H60BrN3O7
• Molecular Weight: 810.87 g/mol
• Exact Mass: 809.36
• IUPAC Name: N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide
• SMILES: CCC1CCC([C@@](O)(CO[C@H]2C[N+]3(CCOCc4ccc(COCCNC[C@H](O)c5ccc(O)c(NC=O)c5)cc4)CCC2CC3)c2ccccc2)C1.[Br-]
• InChI: InChI=1S/C43H59N3O7.BrH/c1-2-32-12-14-38(24-32)43(50,37-6-4-3-5-7-37)30-53-42-27-46(19-16-35(42)17-20-46)21-23-52-29-34-10-8-33(9-11-34)28-51-22-18-44-26-41(49)36-13-15-40(48)39(25-36)45-31-47;/h3-11,13,15,25,31-32,35,38,41-42,44,49-50H,2,12,14,16-24,26-30H2,1H3,(H-,45,47,48);1H/t32?,35?,38?,41-,42-,43+,46?;/m0./s1
• InChIKey: QPZGEWLYQLUKRC-RAFZDPFXSA-N
• XLogP: 2.66
• TPSA: 129.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	810.87
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide?

The IUPAC name of N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide (CID 158009363) is N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide.

What is the SMILES notation for N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide?

The canonical SMILES for N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide is CCC1CCC([C@@](O)(CO[C@H]2C[N+]3(CCOCc4ccc(COCCNC[C@H](O)c5ccc(O)c(NC=O)c5)cc4)CCC2CC3)c2ccccc2)C1.[Br-].

What is the InChIKey of N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide?

The InChIKey is QPZGEWLYQLUKRC-RAFZDPFXSA-N. The full InChI is InChI=1S/C43H59N3O7.BrH/c1-2-32-12-14-38(24-32)43(50,37-6-4-3-5-7-37)30-53-42-27-46(19-16-35(42)17-20-46)21-23-52-29-34-10-8-33(9-11-34)28-51-22-18-44-26-41(49)36-13-15-40(48)39(25-36)45-31-47;/h3-11,13,15,25,31-32,35,38,41-42,44,49-50H,2,12,14,16-24,26-30H2,1H3,(H-,45,47,48);1H/t32?,35?,38?,41-,42-,43+,46?;/m0./s1.

What are the key properties of N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide?

N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide has a molecular weight of 810.87 g/mol, XLogP of 2.66, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(1R)-2-[2-[[4-[2-[(3R)-3-[(2S)-2-(3-ethylcyclopentyl)-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]ethoxymethyl]phenyl]methoxy]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide bromide is sourced from PubChem (CID 158009363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).