C159H183F3N17O7S2Y+ — CID 159938781
(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;1-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]-3-phenylthiourea;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanamine;(3-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanol;4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylethyl]-6-methylquinoline;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;yttrium (PubChem CID 159938781) has the molecular formula C159H183F3N17O7S2Y+ and a molecular weight of 2654.36 g/mol. Its IUPAC name is (1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;1-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]-3-phenylthiourea;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanamine;(3-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanol;4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylethyl]-6-methylquinoline;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;yttrium.
| Compound Name | (1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;1-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]-3-phenylthiourea;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanamine;(3-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanol;4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylethyl]-6-methylquinoline;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;yttrium |
|---|---|
| PubChem CID | 159938781 |
| Molecular Formula | C159H183F3N17O7S2Y+ |
| Molecular Weight | 2654.36 g/mol |
| Exact Mass | 2652.29 |
| IUPAC Name | (1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;1-[4-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-yl]-3-phenylthiourea;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanamine;(3-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methylquinolin-4-yl)methanol;4-[1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylethyl]-6-methylquinoline;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;yttrium |
| SMILES | C=CC1C2CCN(CC2)C1C(O)c1ccnc2ccc(C)cc12.C=CC1CN2CCC1CC2C(CS(=O)(=O)c1cc(C)cc(C(F)(F)F)c1)c1ccnc2ccc(C)cc12.C=CC1CN2CCC1CC2C(N)c1ccnc2ccc(C)cc12.C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(NC(=S)Nc3ccccc3)cc12.C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12.C=CC1C[N+]2(Cc3ccccc3)CCC1CC2C(O)c1ccnc2ccccc12.CCC1CN2CCC1CC2C(O)c1ccnc2ccccc12.[Y] |
| InChI | InChI=1S/C29H31F3N2O2S.C26H28N4OS.C26H29N2O.C20H25N3.C20H24N2O.C19H24N2O.C19H22N2O.Y/c1-4-20-16-34-10-8-21(20)14-28(34)26(24-7-9-33-27-6-5-18(2)13-25(24)27)17-37(35,36)23-12-19(3)11-22(15-23)29(30,31)32;1-2-17-16-30-13-11-18(17)14-24(30)25(31)21-10-12-27-23-9-8-20(15-22(21)23)29-26(32)28-19-6-4-3-5-7-19;1-2-20-18-28(17-19-8-4-3-5-9-19)15-13-21(20)16-25(28)26(29)23-12-14-27-24-11-7-6-10-22(23)24;1-3-14-12-23-9-7-15(14)11-19(23)20(21)16-6-8-22-18-5-4-13(2)10-17(16)18;1-3-15-14-7-10-22(11-8-14)19(15)20(23)16-6-9-21-18-5-4-13(2)12-17(16)18;2*1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;/h4-7,9,11-13,15,20-21,26,28H,1,8,10,14,16-17H2,2-3H3;2-10,12,15,17-18,24-25,31H,1,11,13-14,16H2,(H2,28,29,32);2-12,14,20-21,25-26,29H,1,13,15-18H2;3-6,8,10,14-15,19-20H,1,7,9,11-12,21H2,2H3;3-6,9,12,14-15,19-20,23H,1,7-8,10-11H2,2H3;3-7,9,13-14,18-19,22H,2,8,10-12H2,1H3;2-7,9,13-14,18-19,22H,1,8,10-12H2;/q;;+1;;;;; |
| InChIKey | NEMMFVIDYCWHDR-UHFFFAOYSA-N |
| XLogP | 29.64 |
| TPSA | 295.04 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 189 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2654.36 |
| LogP ≤ 5 | 29.64 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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