1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonyl-imidazol-4-yl]methyl]azepan-1-ium

Systemtic Name: 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonyl-imidazol-4-yl]methyl]azepan-1-ium Openeye Name: 1-[[3-[(2-fluorophenyl)methyl]-2-isopropylsulfonyl-imidazol-4-yl]methyl]azepan-1-ium CAS Name: 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonyl-4-imidazolyl]methyl]azepan-1-ium IUPAC Name: 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]azepan-1-ium Traditional Name: 1-[[3-(2-fluorobenzyl)-2-isopropylsulfonyl-imidazol-4-yl]methyl]azepan-1-ium Formula: C20H29FN3O2S+ MolecularWeight: 394.526563

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2F)C[NH+]3CCCCCC3

Isomeric SMILES

CC(C)S(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2F)C[NH+]3CCCCCC3

InChI

InChI=1S/C20H28FN3O2S/c1-16(2)27(25,26)20-22-13-18(15-23-11-7-3-4-8-12-23)24(20)14-17-9-5-6-10-19(17)21/h5-6,9-10,13,16H,3-4,7-8,11-12,14-15H2,1-2H3/p+1