C152H320N19O6+19 — CID 160948625
benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium (PubChem CID 160948625) has the molecular formula C152H320N19O6+19 and a molecular weight of 2510.36 g/mol. Its IUPAC name is benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium.
| Compound Name | benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium |
|---|---|
| PubChem CID | 160948625 |
| Molecular Formula | C152H320N19O6+19 |
| Molecular Weight | 2510.36 g/mol |
| Exact Mass | 2508.52 |
| IUPAC Name | benzyl-(2-butanoyloxyethyl)-dimethylazanium;benzyl-dimethyl-[2-(2-phenylacetyl)oxyethyl]azanium;benzyl-dimethyl-[2-[2-[4-(2,3,3-trimethylbutan-2-yl)phenoxy]ethoxy]ethyl]azanium;trimethyl-[4-(trimethylazaniumyl)butyl]azanium;trimethyl-[2-(trimethylazaniumyl)ethyl]azanium;trimethyl-[7-(trimethylazaniumyl)heptyl]azanium;trimethyl-[6-(trimethylazaniumyl)hexyl]azanium;trimethyl-[9-(trimethylazaniumyl)nonyl]azanium;trimethyl-[8-(trimethylazaniumyl)octyl]azanium;trimethyl-[5-(trimethylazaniumyl)pentyl]azanium;trimethyl-[3-(trimethylazaniumyl)propyl]azanium |
| SMILES | CC(C)(C)C(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.CCCC(=O)OCC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)CCCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCCC[N+](C)(C)C.C[N+](C)(C)CCCCC[N+](C)(C)C.C[N+](C)(C)CCCC[N+](C)(C)C.C[N+](C)(C)CCC[N+](C)(C)C.C[N+](C)(C)CC[N+](C)(C)C.C[N+](C)(CCOC(=O)Cc1ccccc1)Cc1ccccc1 |
| InChI | InChI=1S/C26H40NO2.C19H24NO2.C15H36N2.C15H24NO2.C14H34N2.C13H32N2.C12H30N2.C11H28N2.C10H26N2.C9H24N2.C8H22N2/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;1-16(2,3)14-12-10-8-7-9-11-13-15-17(4,5)6;1-4-8-15(17)18-12-11-16(2,3)13-14-9-6-5-7-10-14;1-15(2,3)13-11-9-7-8-10-12-14-16(4,5)6;1-14(2,3)12-10-8-7-9-11-13-15(4,5)6;1-13(2,3)11-9-7-8-10-12-14(4,5)6;1-12(2,3)10-8-7-9-11-13(4,5)6;1-11(2,3)9-7-8-10-12(4,5)6;1-10(2,3)8-7-9-11(4,5)6;1-9(2,3)7-8-10(4,5)6/h8-16H,17-21H2,1-7H3;3-12H,13-16H2,1-2H3;7-15H2,1-6H3;5-7,9-10H,4,8,11-13H2,1-3H3;7-14H2,1-6H3;7-13H2,1-6H3;7-12H2,1-6H3;7-11H2,1-6H3;7-10H2,1-6H3;7-9H2,1-6H3;7-8H2,1-6H3/q2*+1;+2;+1;7*+2 |
| InChIKey | SVLMVGOHVHKPTL-UHFFFAOYSA-N |
| XLogP | 25.45 |
| TPSA | 71.06 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 76 |
| Heavy Atoms | 177 |
| Complexity | — |
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2510.36 |
| LogP ≤ 5 | 25.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'} |
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