1-[[3-(cyclohexylmethyl)-2-methylsulfonyl-imidazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[3-(cyclohexylmethyl)-2-methylsulfonyl-imidazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[3-(cyclohexylmethyl)-2-methylsulfonyl-imidazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-[[3-(cyclohexylmethyl)-2-methylsulfonyl-4-imidazolyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[3-(cyclohexylmethyl)-2-methylsulfonylimidazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-[[3-(cyclohexylmethyl)-2-mesyl-imidazol-4-yl]methyl]-1,4-diazepan-1-ium-5-one Formula: C17H29N4O3S+ MolecularWeight: 369.50216

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=NC=C(N1CC2CCCCC2)C[NH+]3CCC(=O)NCC3

Isomeric SMILES

CS(=O)(=O)C1=NC=C(N1CC2CCCCC2)C[NH+]3CCC(=O)NCC3

InChI

InChI=1S/C17H28N4O3S/c1-25(23,24)17-19-11-15(13-20-9-7-16(22)18-8-10-20)21(17)12-14-5-3-2-4-6-14/h11,14H,2-10,12-13H2,1H3,(H,18,22)/p+1