bis[2-[(4R)-4-(4-cyanophenyl)-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl]-dimethyl-azanium bromide

Systemtic Name: bis[2-[(4R)-4-(4-cyanophenyl)-2,5-bis(oxidanylidene)-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl]-dimethyl-azanium bromide Openeye Name: bis[2-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl]-dimethyl-ammonium bromide CAS Name: bis[2-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl]-dimethylammonium bromide IUPAC Name: bis[2-[(4R)-4-(4-cyanophenyl)-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl]-dimethylazanium bromide Traditional Name: bis[2-[(4R)-4-(4-cyanophenyl)-2,5-diketo-1-[3-(trifluoromethyl)phenyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]ethyl]-dimethyl-ammonium bromide Formula: C46H38BrF6N9O4 MolecularWeight: 974.746239

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Descriptors Computed from Structure

Canonical SMILES:

C[N+](C)(CCN1CC2=C(C1=O)C(NC(=O)N2C3=CC=CC(=C3)C(F)(F)F)C4=CC=C(C=C4)C#N)CCN5CC6=C(C5=O)C(NC(=O)N6C7=CC=CC(=C7)C(F)(F)F)C8=CC=C(C=C8)C#N.[Br-]

Isomeric SMILES

C[N+](C)(CCN1CC2=C(C1=O)[C@H](NC(=O)N2C3=CC=CC(=C3)C(F)(F)F)C4=CC=C(C=C4)C#N)CCN5CC6=C(C5=O)[C@H](NC(=O)N6C7=CC=CC(=C7)C(F)(F)F)C8=CC=C(C=C8)C#N.[Br-]

InChI

InChI=1S/C46H37F6N9O4.BrH/c1-61(2,19-17-57-25-35-37(41(57)62)39(29-13-9-27(23-53)10-14-29)55-43(64)59(35)33-7-3-5-31(21-33)45(47,48)49)20-18-58-26-36-38(42(58)63)40(30-15-11-28(24-54)12-16-30)56-44(65)60(36)34-8-4-6-32(22-34)46(50,51)52;/h3-16,21-22,39-40H,17-20,25-26H2,1-2H3,(H-,55,56,64,65);1H/t39-,40-;/m1./s1