C150H292N13O13+13 — CID 160513880
butyl-(2-ethenoxyethyl)-ethyl-propylazanium;butyl-ethyl-(2-ethynoxyethyl)-propylazanium;butyl-ethyl-(2-phenoxyethyl)-propylazanium;2-ethenoxyethyl-ethyl-dipropylazanium;2-ethenoxyethyl(triethyl)azanium;2-ethenoxyethyl(trimethyl)azanium;ethyl-(2-ethynoxyethyl)-dipropylazanium;ethyl-(2-phenoxyethyl)-dipropylazanium;2-ethynoxyethyl(trimethyl)azanium;triethyl(2-ethynoxyethyl)azanium;triethyl(2-phenoxyethyl)azanium;trimethyl(2-phenoxyethyl)azanium;trimethyl(2-prop-1-ynoxyethyl)azanium (PubChem CID 160513880) has the molecular formula C150H292N13O13+13 and a molecular weight of 2486.06 g/mol. Its IUPAC name is butyl-(2-ethenoxyethyl)-ethyl-propylazanium;butyl-ethyl-(2-ethynoxyethyl)-propylazanium;butyl-ethyl-(2-phenoxyethyl)-propylazanium;2-ethenoxyethyl-ethyl-dipropylazanium;2-ethenoxyethyl(triethyl)azanium;2-ethenoxyethyl(trimethyl)azanium;ethyl-(2-ethynoxyethyl)-dipropylazanium;ethyl-(2-phenoxyethyl)-dipropylazanium;2-ethynoxyethyl(trimethyl)azanium;triethyl(2-ethynoxyethyl)azanium;triethyl(2-phenoxyethyl)azanium;trimethyl(2-phenoxyethyl)azanium;trimethyl(2-prop-1-ynoxyethyl)azanium.
| Compound Name | butyl-(2-ethenoxyethyl)-ethyl-propylazanium;butyl-ethyl-(2-ethynoxyethyl)-propylazanium;butyl-ethyl-(2-phenoxyethyl)-propylazanium;2-ethenoxyethyl-ethyl-dipropylazanium;2-ethenoxyethyl(triethyl)azanium;2-ethenoxyethyl(trimethyl)azanium;ethyl-(2-ethynoxyethyl)-dipropylazanium;ethyl-(2-phenoxyethyl)-dipropylazanium;2-ethynoxyethyl(trimethyl)azanium;triethyl(2-ethynoxyethyl)azanium;triethyl(2-phenoxyethyl)azanium;trimethyl(2-phenoxyethyl)azanium;trimethyl(2-prop-1-ynoxyethyl)azanium |
|---|---|
| PubChem CID | 160513880 |
| Molecular Formula | C150H292N13O13+13 |
| Molecular Weight | 2486.06 g/mol |
| Exact Mass | 2484.25 |
| IUPAC Name | butyl-(2-ethenoxyethyl)-ethyl-propylazanium;butyl-ethyl-(2-ethynoxyethyl)-propylazanium;butyl-ethyl-(2-phenoxyethyl)-propylazanium;2-ethenoxyethyl-ethyl-dipropylazanium;2-ethenoxyethyl(triethyl)azanium;2-ethenoxyethyl(trimethyl)azanium;ethyl-(2-ethynoxyethyl)-dipropylazanium;ethyl-(2-phenoxyethyl)-dipropylazanium;2-ethynoxyethyl(trimethyl)azanium;triethyl(2-ethynoxyethyl)azanium;triethyl(2-phenoxyethyl)azanium;trimethyl(2-phenoxyethyl)azanium;trimethyl(2-prop-1-ynoxyethyl)azanium |
| SMILES | C#COCC[N+](C)(C)C.C#COCC[N+](CC)(CC)CC.C#COCC[N+](CC)(CCC)CCC.C#COCC[N+](CC)(CCC)CCCC.C=COCC[N+](C)(C)C.C=COCC[N+](CC)(CC)CC.C=COCC[N+](CC)(CCC)CCC.C=COCC[N+](CC)(CCC)CCCC.CC#COCC[N+](C)(C)C.CCCC[N+](CC)(CCC)CCOc1ccccc1.CCC[N+](CC)(CCC)CCOc1ccccc1.CC[N+](CC)(CC)CCOc1ccccc1.C[N+](C)(C)CCOc1ccccc1 |
| InChI | InChI=1S/C17H30NO.C16H28NO.C14H24NO.C13H28NO.C13H26NO.C12H26NO.C12H24NO.C11H18NO.C10H22NO.C10H20NO.C8H16NO.C7H16NO.C7H14NO/c1-4-7-14-18(6-3,13-5-2)15-16-19-17-11-9-8-10-12-17;1-4-12-17(6-3,13-5-2)14-15-18-16-10-8-7-9-11-16;1-4-15(5-2,6-3)12-13-16-14-10-8-7-9-11-14;2*1-5-9-11-14(7-3,10-6-2)12-13-15-8-4;2*1-5-9-13(7-3,10-6-2)11-12-14-8-4;1-12(2,3)9-10-13-11-7-5-4-6-8-11;2*1-5-11(6-2,7-3)9-10-12-8-4;1-5-7-10-8-6-9(2,3)4;2*1-5-9-7-6-8(2,3)4/h8-12H,4-7,13-16H2,1-3H3;7-11H,4-6,12-15H2,1-3H3;7-11H,4-6,12-13H2,1-3H3;8H,4-7,9-13H2,1-3H3;4H,5-7,9-13H2,1-3H3;8H,4-7,9-12H2,1-3H3;4H,5-7,9-12H2,1-3H3;4-8H,9-10H2,1-3H3;8H,4-7,9-10H2,1-3H3;4H,5-7,9-10H2,1-3H3;6,8H2,1-4H3;5H,1,6-7H2,2-4H3;1H,6-7H2,2-4H3/q13*+1 |
| InChIKey | QTJWGGGMPINHAN-UHFFFAOYSA-N |
| XLogP | 28.77 |
| TPSA | 119.99 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 89 |
| Heavy Atoms | 176 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2486.06 |
| LogP ≤ 5 | 28.77 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 13 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|