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

Systemtic Name: 1-[[2-(2-methoxyethylsulfonyl)-3-(phenylmethyl)imidazol-4-yl]methyl]azepan-1-ium Openeye Name: 1-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]azepan-1-ium CAS Name: 1-[[2-(2-methoxyethylsulfonyl)-3-(phenylmethyl)-4-imidazolyl]methyl]azepan-1-ium IUPAC Name: 1-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]azepan-1-ium Traditional Name: 1-[[3-benzyl-2-(2-methoxyethylsulfonyl)imidazol-4-yl]methyl]azepan-1-ium Formula: C20H30N3O3S+ MolecularWeight: 392.5355

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Descriptors Computed from Structure

Canonical SMILES:

COCCS(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2)C[NH+]3CCCCCC3

Isomeric SMILES

COCCS(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2)C[NH+]3CCCCCC3

InChI

InChI=1S/C20H29N3O3S/c1-26-13-14-27(24,25)20-21-15-19(17-22-11-7-2-3-8-12-22)23(20)16-18-9-5-4-6-10-18/h4-6,9-10,15H,2-3,7-8,11-14,16-17H2,1H3/p+1