1-[[3-(2-methylpropyl)-2-methylsulfonyl-imidazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium

Systemtic Name: 1-[[3-(2-methylpropyl)-2-methylsulfonyl-imidazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Openeye Name: 1-[(3-isobutyl-2-methylsulfonyl-imidazol-4-yl)methyl]-4-phenyl-1,4-diazepan-1-ium CAS Name: 1-[[3-(2-methylpropyl)-2-methylsulfonyl-4-imidazolyl]methyl]-4-phenyl-1,4-diazepan-1-ium IUPAC Name: 1-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-4-phenyl-1,4-diazepan-1-ium Traditional Name: 1-[(3-isobutyl-2-mesyl-imidazol-4-yl)methyl]-4-phenyl-1,4-diazepan-1-ium Formula: C20H31N4O2S+ MolecularWeight: 391.55074

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=CN=C1S(=O)(=O)C)C[NH+]2CCCN(CC2)C3=CC=CC=C3

Isomeric SMILES

CC(C)CN1C(=CN=C1S(=O)(=O)C)C[NH+]2CCCN(CC2)C3=CC=CC=C3

InChI

InChI=1S/C20H30N4O2S/c1-17(2)15-24-19(14-21-20(24)27(3,25)26)16-22-10-7-11-23(13-12-22)18-8-5-4-6-9-18/h4-6,8-9,14,17H,7,10-13,15-16H2,1-3H3/p+1