1-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-imidazol-4-yl]methyl]azepan-1-ium

Systemtic Name: 1-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-imidazol-4-yl]methyl]azepan-1-ium Openeye Name: 1-[(2-benzylsulfonyl-3-isobutyl-imidazol-4-yl)methyl]azepan-1-ium CAS Name: 1-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-4-imidazolyl]methyl]azepan-1-ium IUPAC Name: 1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]azepan-1-ium Traditional Name: 1-[(2-benzylsulfonyl-3-isobutyl-imidazol-4-yl)methyl]azepan-1-ium Formula: C21H32N3O2S+ MolecularWeight: 390.56268

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=CN=C1S(=O)(=O)CC2=CC=CC=C2)C[NH+]3CCCCCC3

Isomeric SMILES

CC(C)CN1C(=CN=C1S(=O)(=O)CC2=CC=CC=C2)C[NH+]3CCCCCC3

InChI

InChI=1S/C21H31N3O2S/c1-18(2)15-24-20(16-23-12-8-3-4-9-13-23)14-22-21(24)27(25,26)17-19-10-6-5-7-11-19/h5-7,10-11,14,18H,3-4,8-9,12-13,15-17H2,1-2H3/p+1