2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium

C126H200N7O10S2+7 — CID 159677475

About 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium

2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium (PubChem CID 159677475) has the molecular formula C126H200N7O10S2+7 and a molecular weight of 2037.16 g/mol. Its IUPAC name is 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium
• PubChem CID: 159677475
• Molecular Formula: C126H200N7O10S2+7
• Molecular Weight: 2037.16 g/mol
• Exact Mass: 2035.48
• IUPAC Name: 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium
• SMILES: CC(=O)OCC[N+](C)(C)Cc1ccccc1.CC(C)(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.CC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.CCCC[N+](CC)(CCC)CCSCCc1ccccc1.CCC[N+](CC)(CCC)CCSCCc1ccccc1.C[N+](C)(CCOC(=O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H40NO2.C19H24NO2.C19H34NS.C18H32NS.C16H26NO2.C15H24NO2.C13H20NO2/c1-25(2,3)26(4,5)23-13-15-24(16-14-23)29-20-19-28-18-17-27(6,7)21-22-11-9-8-10-12-22;1-20(2,16-18-11-7-4-8-12-18)13-14-22-19(21)15-17-9-5-3-6-10-17;1-4-7-15-20(6-3,14-5-2)16-18-21-17-13-19-11-9-8-10-12-19;1-4-13-19(6-3,14-5-2)15-17-20-16-12-18-10-8-7-9-11-18;1-16(2,3)15(18)19-12-11-17(4,5)13-14-9-7-6-8-10-14;1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;1-12(15)16-10-9-14(2,3)11-13-7-5-4-6-8-13/h8-16H,17-21H2,1-7H3;3-12H,13-16H2,1-2H3;8-12H,4-7,13-18H2,1-3H3;7-11H,4-6,12-17H2,1-3H3;6-10H,11-13H2,1-5H3;5-7,9-10H,4,8,11-13H2,1-3H3;4-8H,9-11H2,1-3H3/q7*+1
• InChIKey: MUUCQQQZOACQBV-UHFFFAOYSA-N
• XLogP: 25.64
• TPSA: 123.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 57
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2037.16
LogP ≤ 5	25.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium?

The IUPAC name of 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium (CID 159677475) is 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium.

What is the SMILES notation for 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium?

The canonical SMILES for 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium is CC(=O)OCC[N+](C)(C)Cc1ccccc1.CC(C)(C)C(=O)OCC[N+](C)(C)Cc1ccccc1.CC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.CCCC[N+](CC)(CCC)CCSCCc1ccccc1.CCC[N+](CC)(CCC)CCSCCc1ccccc1.C[N+](C)(CCOC(=O)Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium?

The InChIKey is MUUCQQQZOACQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40NO2.C19H24NO2.C19H34NS.C18H32NS.C16H26NO2.C15H24NO2.C13H20NO2/c1-25(2,3)26(4,5)23-13-15-24(16-14-23)29-20-19-28-18-17-27(6,7)21-22-11-9-8-10-12-22;1-20(2,16-18-11-7-4-8-12-18)13-14-22-19(21)15-17-9-5-3-6-10-17;1-4-7-15-20(6-3,14-5-2)16-18-21-17-13-19-11-9-8-10-12-19;1-4-13-19(6-3,14-5-2)15-17-20-16-12-18-10-8-7-9-11-18;1-16(2,3)15(18)19-12-11-17(4,5)13-14-9-7-6-8-10-14;1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;1-12(15)16-10-9-14(2,3)11-13-7-5-4-6-8-13/h8-16H,17-21H2,1-7H3;3-12H,13-16H2,1-2H3;8-12H,4-7,13-18H2,1-3H3;7-11H,4-6,12-17H2,1-3H3;6-10H,11-13H2,1-5H3;5-7,9-10H,4,8,11-13H2,1-3H3;4-8H,9-11H2,1-3H3/q7*+1.

What are the key properties of 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium?

2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium has a molecular weight of 2037.16 g/mol, XLogP of 25.64, 57 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-benzyl-dimethylazanium;benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-[2-(2,2-dimethylpropanoyloxy)ethyl]-dimethylazanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;butyl-ethyl-[2-(2-phenylethylsulfanyl)ethyl]-propylazanium;ethyl-[2-(2-phenylethylsulfanyl)ethyl]-dipropylazanium is sourced from PubChem (CID 159677475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).