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

Systemtic Name: 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonyl-imidazol-4-yl]methyl]azocan-1-ium Openeye Name: 1-[[3-[(2-fluorophenyl)methyl]-2-isopropylsulfonyl-imidazol-4-yl]methyl]azocan-1-ium CAS Name: 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonyl-4-imidazolyl]methyl]azocan-1-ium IUPAC Name: 1-[[3-[(2-fluorophenyl)methyl]-2-propan-2-ylsulfonylimidazol-4-yl]methyl]azocan-1-ium Traditional Name: 1-[[3-(2-fluorobenzyl)-2-isopropylsulfonyl-imidazol-4-yl]methyl]azocan-1-ium Formula: C21H31FN3O2S+ MolecularWeight: 408.553143

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2F)C[NH+]3CCCCCCC3

Isomeric SMILES

CC(C)S(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2F)C[NH+]3CCCCCCC3

InChI

InChI=1S/C21H30FN3O2S/c1-17(2)28(26,27)21-23-14-19(16-24-12-8-4-3-5-9-13-24)25(21)15-18-10-6-7-11-20(18)22/h6-7,10-11,14,17H,3-5,8-9,12-13,15-16H2,1-2H3/p+1