1-[(2-ethylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]azepan-1-ium

Systemtic Name: 1-[(2-ethylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]azepan-1-ium Openeye Name: 1-[(2-ethylsulfonyl-3-phenethyl-imidazol-4-yl)methyl]azepan-1-ium CAS Name: 1-[(2-ethylsulfonyl-3-phenethyl-4-imidazolyl)methyl]azepan-1-ium IUPAC Name: 1-[(2-ethylsulfonyl-3-phenethylimidazol-4-yl)methyl]azepan-1-ium Traditional Name: 1-[(2-esyl-3-phenethyl-imidazol-4-yl)methyl]azepan-1-ium Formula: C20H30N3O2S+ MolecularWeight: 376.5361

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=NC=C(N1CCC2=CC=CC=C2)C[NH+]3CCCCCC3

Isomeric SMILES

CCS(=O)(=O)C1=NC=C(N1CCC2=CC=CC=C2)C[NH+]3CCCCCC3

InChI

InChI=1S/C20H29N3O2S/c1-2-26(24,25)20-21-16-19(17-22-13-8-3-4-9-14-22)23(20)15-12-18-10-6-5-7-11-18/h5-7,10-11,16H,2-4,8-9,12-15,17H2,1H3/p+1