methyl 2-[2-butyl-1-[[4-[4-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-4,6-dimethyl-1-oxidanidyl-pyridin-1-ium-3-carboxylate

Systemtic Name: methyl 2-[2-butyl-1-[[4-[4-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl]phenyl]methyl]imidazol-4-yl]-4,6-dimethyl-1-oxidanidyl-pyridin-1-ium-3-carboxylate Openeye Name: methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4,6-dimethyl-1-oxido-pyridin-1-ium-3-carboxylate CAS Name: 2-[2-butyl-1-[[4-[4-[1-(triphenylmethyl)-5-tetrazolyl]phenyl]phenyl]methyl]-4-imidazolyl]-4,6-dimethyl-1-oxido-3-pyridin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 2-[2-butyl-1-[[4-[4-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-4,6-dimethyl-1-oxidopyridin-1-ium-3-carboxylate Traditional Name: 2-[2-butyl-1-[4-[4-(1-trityltetrazol-5-yl)phenyl]benzyl]imidazol-4-yl]-4,6-dimethyl-1-oxido-pyridin-1-ium-3-carboxylic acid methyl ester Formula: C49H45N7O3 MolecularWeight: 779.9267

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC(=CN1CC2=CC=C(C=C2)C3=CC=C(C=C3)C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C8=C(C(=CC(=[N+]8[O-])C)C)C(=O)OC

Isomeric SMILES

CCCCC1=NC(=CN1CC2=CC=C(C=C2)C3=CC=C(C=C3)C4=NN=NN4C(C5=CC=CC=C5)(C6=CC=CC=C6)C7=CC=CC=C7)C8=C(C(=CC(=[N+]8[O-])C)C)C(=O)OC

InChI

InChI=1S/C49H45N7O3/c1-5-6-22-44-50-43(46-45(48(57)59-4)34(2)31-35(3)55(46)58)33-54(44)32-36-23-25-37(26-24-36)38-27-29-39(30-28-38)47-51-52-53-56(47)49(40-16-10-7-11-17-40,41-18-12-8-13-19-41)42-20-14-9-15-21-42/h7-21,23-31,33H,5-6,22,32H2,1-4H3