2-[3-[[(4-bromophenyl)amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-nitrophenyl)ethanone

Systemtic Name: 2-[3-[[(4-bromophenyl)amino]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-nitrophenyl)ethanone Openeye Name: 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-nitrophenyl)ethanone CAS Name: 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-nitrophenyl)ethanone IUPAC Name: 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-4-ium-1-yl]-1-(4-nitrophenyl)ethanone Traditional Name: 2-[3-[(4-bromoanilino)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-4-ium-1-yl]-1-(4-nitrophenyl)ethanone Formula: C22H23BrN5O3+ MolecularWeight: 485.35372

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=[N+](CC1)C(=NN2CC(=O)C3=CC=C(C=C3)[N+](=O)[O-])CNC4=CC=C(C=C4)Br

Isomeric SMILES

C1CCC2=[N+](CC1)C(=NN2CC(=O)C3=CC=C(C=C3)[N+](=O)[O-])CNC4=CC=C(C=C4)Br

InChI

InChI=1S/C22H23BrN5O3/c23-17-7-9-18(10-8-17)24-14-21-25-27(22-4-2-1-3-13-26(21)22)15-20(29)16-5-11-19(12-6-16)28(30)31/h5-12,24H,1-4,13-15H2/q+1