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

Systemtic Name: 1-(4-fluorophenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonyl-imidazol-4-yl]methyl]-1,4-diazepan-4-ium Openeye Name: 1-(4-fluorophenyl)-4-[(3-isobutyl-2-methylsulfonyl-imidazol-4-yl)methyl]-1,4-diazepan-4-ium CAS Name: 1-(4-fluorophenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonyl-4-imidazolyl]methyl]-1,4-diazepan-4-ium IUPAC Name: 1-(4-fluorophenyl)-4-[[3-(2-methylpropyl)-2-methylsulfonylimidazol-4-yl]methyl]-1,4-diazepan-4-ium Traditional Name: 1-(4-fluorophenyl)-4-[(3-isobutyl-2-mesyl-imidazol-4-yl)methyl]-1,4-diazepan-4-ium Formula: C20H30FN4O2S+ MolecularWeight: 409.541203

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29FN4O2S/c1-16(2)14-25-19(13-22-20(25)28(3,26)27)15-23-9-4-10-24(12-11-23)18-7-5-17(21)6-8-18/h5-8,13,16H,4,9-12,14-15H2,1-3H3/p+1