C103H114F21N5O21S8 — CID 165045250
bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate (PubChem CID 165045250) has the molecular formula C103H114F21N5O21S8 and a molecular weight of 2413.55 g/mol. Its IUPAC name is bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate.
| Compound Name | bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate |
|---|---|
| PubChem CID | 165045250 |
| Molecular Formula | C103H114F21N5O21S8 |
| Molecular Weight | 2413.55 g/mol |
| Exact Mass | 2411.54 |
| IUPAC Name | bis(3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate);[4-[2-[methyl-(2-oxooxolan-3-yl)amino]acetyl]phenyl]-diphenylsulfanium;[4-[2-[methyl-(2-oxooxolan-3-yl)amino]propyl]phenyl]-diphenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;2-[4-(thiolan-1-ium-1-yl)naphthalen-1-yl]ethyl 2-[methyl-(2-oxocyclopentyl)amino]acetate |
| SMILES | CC(Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1)N(C)C1CCOC1=O.CN(CC(=O)OCCc1ccc([S+]2CCCC2)c2ccccc12)C1CCCC1=O.CN(CC(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)C1CCOC1=O.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)N1CCC2CCCCC2C1 |
| InChI | InChI=1S/C26H28NO2S.C25H24NO3S.C24H30NO3S.2C12H17F6NO5S2.C4HF9O3S/c1-20(27(2)25-17-18-29-26(25)28)19-21-13-15-24(16-14-21)30(22-9-5-3-6-10-22)23-11-7-4-8-12-23;1-26(23-16-17-29-25(23)28)18-24(27)19-12-14-22(15-13-19)30(20-8-4-2-5-9-20)21-10-6-3-7-11-21;1-25(21-9-6-10-22(21)26)17-24(27)28-14-13-18-11-12-23(29-15-4-5-16-29)20-8-3-2-7-19(18)20;2*13-10(14,12(17,18)26(22,23)24)11(15,16)25(20,21)19-6-5-8-3-1-2-4-9(8)7-19;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h3-16,20,25H,17-19H2,1-2H3;2-15,23H,16-18H2,1H3;2-3,7-8,11-12,21H,4-6,9-10,13-17H2,1H3;2*8-9H,1-7H2,(H,22,23,24);(H,14,15,16)/q3*+1;;;/p-3 |
| InChIKey | OUHRUHPWAYTLAH-UHFFFAOYSA-K |
| XLogP | 19.27 |
| TPSA | 369.12 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 158 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2413.55 |
| LogP ≤ 5 | 19.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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