3-methyl-4-[4-(1-methylpiperidin-4-yl)-2-[4-(1-oxidanidyl-4-phenyl-1,5-dihydro-1,2,3-triazol-1-ium-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-oxidanylidene-butanal

Systemtic Name: 3-methyl-4-[4-(1-methylpiperidin-4-yl)-2-[4-(1-oxidanidyl-4-phenyl-1,5-dihydro-1,2,3-triazol-1-ium-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-oxidanylidene-butanal Openeye Name: 3-methyl-4-[4-(1-methyl-4-piperidyl)-2-[4-(1-oxido-4-phenyl-1,5-dihydrotriazol-1-ium-2-yl)-1-piperidyl]-2-[3-(trifluoromethyl)phenyl]-1-piperidyl]-4-oxo-butanal CAS Name: 3-methyl-4-[4-(1-methyl-4-piperidinyl)-2-[4-(1-oxido-4-phenyl-1,5-dihydrotriazol-1-ium-2-yl)-1-piperidinyl]-2-[3-(trifluoromethyl)phenyl]-1-piperidinyl]-4-oxobutanal IUPAC Name: 3-methyl-4-[4-(1-methylpiperidin-4-yl)-2-[4-(1-oxido-4-phenyl-1,5-dihydrotriazol-1-ium-2-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-4-oxobutanal Traditional Name: 4-keto-3-methyl-4-[4-(1-methyl-4-piperidyl)-2-[4-(1-oxido-4-phenyl-1,5-dihydrotriazol-1-ium-2-yl)piperidino]-2-[3-(trifluoromethyl)phenyl]piperidino]butyraldehyde Formula: C36H47F3N6O3 MolecularWeight: 668.79199

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC=O)C(=O)N1CCC(CC1(C2=CC(=CC=C2)C(F)(F)F)N3CCC(CC3)N4N=C(C[NH+]4[O-])C5=CC=CC=C5)C6CCN(CC6)C

Isomeric SMILES

CC(CC=O)C(=O)N1CCC(CC1(C2=CC(=CC=C2)C(F)(F)F)N3CCC(CC3)N4N=C(C[NH+]4[O-])C5=CC=CC=C5)C6CCN(CC6)C

InChI

InChI=1S/C36H47F3N6O3/c1-26(16-22-46)34(47)43-21-13-29(27-11-17-41(2)18-12-27)24-35(43,30-9-6-10-31(23-30)36(37,38)39)42-19-14-32(15-20-42)45-40-33(25-44(45)48)28-7-4-3-5-8-28/h3-10,22-23,26-27,29,32,44H,11-21,24-25H2,1-2H3