(S)-[(1S,2R,4S,5R)-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide

Systemtic Name: (S)-[(1S,2R,4S,5R)-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide Openeye Name: (S)-[(1S,2R,4S,5R)-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-vinyl-quinuclidin-1-ium-2-yl]-(6-methoxy-4-quinolyl)methanol bromide CAS Name: (S)-[(1S,2R,4S,5R)-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl)methanol bromide IUPAC Name: (S)-[(1S,2R,4S,5R)-1-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide Traditional Name: (S)-[(1S,2R,4S,5R)-1-[2,4-bis(trifluoromethyl)benzyl]-5-vinyl-quinuclidin-1-ium-2-yl]-(6-methoxy-4-quinolyl)methanol bromide Formula: C29H29BrF6N2O2 MolecularWeight: 631.447179

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CC[N+]3(CC4C=C)CC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)O.[Br-]

Isomeric SMILES

COC1=CC2=C(C=CN=C2C=C1)[C@@H]([C@H]3C[C@@H]4CC[N@+]3(C[C@@H]4C=C)CC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)O.[Br-]

InChI

InChI=1S/C29H29F6N2O2.BrH/c1-3-17-15-37(16-19-4-5-20(28(30,31)32)13-24(19)29(33,34)35)11-9-18(17)12-26(37)27(38)22-8-10-36-25-7-6-21(39-2)14-23(22)25;/h3-8,10,13-14,17-18,26-27,38H,1,9,11-12,15-16H2,2H3;1H/q+1;/p-1/t17-,18-,26+,27-,37-;/m0./s1