[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

C26H40BrNO5 — CID 11584514

About [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide

[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (PubChem CID 11584514) has the molecular formula C26H40BrNO5 and a molecular weight of 526.51 g/mol. Its IUPAC name is [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

Molecular Properties

• Compound Name: [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
• PubChem CID: 11584514
• Molecular Formula: C26H40BrNO5
• Molecular Weight: 526.51 g/mol
• Exact Mass: 525.21
• IUPAC Name: [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
• SMILES: CCCCCCOC(=O)C[N@@+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]
• InChI: InChI=1S/C26H40NO5.BrH/c1-3-4-5-11-18-31-24(28)20-27(2)17-16-23(19-27)32-25(29)26(30,22-14-9-10-15-22)21-12-7-6-8-13-21;/h6-8,12-13,22-23,30H,3-5,9-11,14-20H2,1-2H3;1H/q+1;/p-1/t23-,26-,27-;/m0./s1
• InChIKey: GGRKOKXMOHMYFY-FBMCNNFUSA-M
• XLogP: 0.95
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?

The IUPAC name of [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide (CID 11584514) is [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide.

What is the SMILES notation for [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?

The canonical SMILES for [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is CCCCCCOC(=O)C[N@@+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-].

What is the InChIKey of [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?

The InChIKey is GGRKOKXMOHMYFY-FBMCNNFUSA-M. The full InChI is InChI=1S/C26H40NO5.BrH/c1-3-4-5-11-18-31-24(28)20-27(2)17-16-23(19-27)32-25(29)26(30,22-14-9-10-15-22)21-12-7-6-8-13-21;/h6-8,12-13,22-23,30H,3-5,9-11,14-20H2,1-2H3;1H/q+1;/p-1/t23-,26-,27-;/m0./s1.

What are the key properties of [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide?

[(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide has a molecular weight of 526.51 g/mol, XLogP of 0.95, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S)-1-(2-hexoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide is sourced from PubChem (CID 11584514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).