4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide

C38H59BrN2O6 — CID 158896505

About 4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide

4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide (PubChem CID 158896505) has the molecular formula C38H59BrN2O6 and a molecular weight of 719.80 g/mol. Its IUPAC name is 4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide.

Molecular Properties

• Compound Name: 4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide
• PubChem CID: 158896505
• Molecular Formula: C38H59BrN2O6
• Molecular Weight: 719.80 g/mol
• Exact Mass: 718.36
• IUPAC Name: 4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide
• SMILES: CCCC(NC[C@H](O)c1ccc(O)c(CO)c1)OCCCCC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2.[Br-]
• InChI: InChI=1S/C38H58N2O6.BrH/c1-2-11-37(39-25-35(43)30-16-17-34(42)31(24-30)27-41)45-23-10-4-9-20-40-21-18-29(19-22-40)36(26-40)46-28-38(44,33-14-7-8-15-33)32-12-5-3-6-13-32;/h3,5-6,12-13,16-17,24,29,33,35-37,39,41,43-44H,2,4,7-11,14-15,18-23,25-28H2,1H3;1H/t29?,35-,36-,37?,38+,40?;/m0./s1
• InChIKey: FSNGGEFVRIQCIG-ASLCRMMWSA-N
• XLogP: 2.53
• TPSA: 111.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.80
LogP ≤ 5	2.53
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide?

The IUPAC name of 4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide (CID 158896505) is 4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide.

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

The canonical SMILES for 4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide is CCCC(NC[C@H](O)c1ccc(O)c(CO)c1)OCCCCC[N+]12CCC(CC1)[C@@H](OC[C@@](O)(c1ccccc1)C1CCCC1)C2.[Br-].

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

The InChIKey is FSNGGEFVRIQCIG-ASLCRMMWSA-N. The full InChI is InChI=1S/C38H58N2O6.BrH/c1-2-11-37(39-25-35(43)30-16-17-34(42)31(24-30)27-41)45-23-10-4-9-20-40-21-18-29(19-22-40)36(26-40)46-28-38(44,33-14-7-8-15-33)32-12-5-3-6-13-32;/h3,5-6,12-13,16-17,24,29,33,35-37,39,41,43-44H,2,4,7-11,14-15,18-23,25-28H2,1H3;1H/t29?,35-,36-,37?,38+,40?;/m0./s1.

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

4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide has a molecular weight of 719.80 g/mol, XLogP of 2.53, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-[1-[5-[(3R)-3-[(2S)-2-cyclopentyl-2-hydroxy-2-phenylethoxy]-1-azoniabicyclo[2.2.2]octan-1-yl]pentoxy]butylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol bromide is sourced from PubChem (CID 158896505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).