C116H247NO31SSi11 — CID 158794818
2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[2-[2-(2,2-dimethylbutanoyloxy)propoxy]propoxy]propyl 2,2-dimethylbutanoate;3-[[[[[[[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;dodecyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;tetrabutylazanium (PubChem CID 158794818) has the molecular formula C116H247NO31SSi11 and a molecular weight of 2493.24 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[2-[2-(2,2-dimethylbutanoyloxy)propoxy]propoxy]propyl 2,2-dimethylbutanoate;3-[[[[[[[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;dodecyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;tetrabutylazanium.
| Compound Name | 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[2-[2-(2,2-dimethylbutanoyloxy)propoxy]propoxy]propyl 2,2-dimethylbutanoate;3-[[[[[[[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;dodecyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;tetrabutylazanium |
|---|---|
| PubChem CID | 158794818 |
| Molecular Formula | C116H247NO31SSi11 |
| Molecular Weight | 2493.24 g/mol |
| Exact Mass | 2490.50 |
| IUPAC Name | 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[2-[2-(2,2-dimethylbutanoyloxy)propoxy]propoxy]propyl 2,2-dimethylbutanoate;3-[[[[[[[[[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]oxy-dimethylsilyl]propyl 2,2-dimethylbutanoate;dodecyl 2-methylbutanoate;2-(2-methoxyethoxy)ethyl 2,2-dimethylbutanoate;tetrabutylazanium |
| SMILES | CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OCC(C)OCC(C)OCC(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C.CCC(C)(C)C(=O)OCCOCCOC.CCCCCCCCCCCCOC(=O)C(C)CC.CCCC[N+](CCCC)(CCCC)CCCC |
| InChI | InChI=1S/C32H86O12Si11.C21H40O6.C19H30O7S.C17H34O2.C16H36N.C11H22O4/c1-27-32(2,3)31(33)34-29-28-30-46(7,8)36-48(11,12)38-50(15,16)40-52(19,20)42-54(23,24)44-55(25,26)43-53(21,22)41-51(17,18)39-49(13,14)37-47(9,10)35-45(4,5)6;1-10-20(6,7)18(22)26-13-16(4)24-12-15(3)25-14-17(5)27-19(23)21(8,9)11-2;1-4-17(2,3)15(20)26-19-10-13-7-14(11-19)9-18(8-13,12-19)16(21)25-5-6-27(22,23)24;1-4-6-7-8-9-10-11-12-13-14-15-19-17(18)16(3)5-2;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-5-11(2,3)10(12)15-9-8-14-7-6-13-4/h27-30H2,1-26H3;15-17H,10-14H2,1-9H3;13-14H,4-12H2,1-3H3,(H,22,23,24);16H,4-15H2,1-3H3;5-16H2,1-4H3;5-9H2,1-4H3/q;;;;+1;/p-1 |
| InChIKey | ISSTVYJUPJGDRP-UHFFFAOYSA-M |
| XLogP | 29.54 |
| TPSA | 370.52 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 79 |
| Heavy Atoms | 160 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2493.24 |
| LogP ≤ 5 | 29.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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