1-(1H-imidazol-5-ylmethyl)-3-(phenylmethyl)-4-pyridin-1-ium-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile

Systemtic Name: 1-(1H-imidazol-5-ylmethyl)-3-(phenylmethyl)-4-pyridin-1-ium-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile Openeye Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-pyridin-1-ium-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile CAS Name: 1-(1H-imidazol-5-ylmethyl)-3-(phenylmethyl)-4-(1-pyridin-1-iumylsulfonyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile IUPAC Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-pyridin-1-ium-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile Traditional Name: 3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-pyridin-1-ium-1-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile Formula: C26H25N6O2S+ MolecularWeight: 485.5807

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)[N+]4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

C1C(N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)[N+]4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C26H25N6O2S/c27-15-22-9-10-26-23(13-22)17-32(35(33,34)31-11-5-2-6-12-31)25(14-21-7-3-1-4-8-21)19-30(26)18-24-16-28-20-29-24/h1-13,16,20,25H,14,17-19H2,(H,28,29)/q+1