2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone

Systemtic Name: 2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone Openeye Name: 2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone CAS Name: 2-[(2R)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]-1-(4-methylsulfonyl-1-piperazinyl)ethanone IUPAC Name: 2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-1-(4-methylsulfonylpiperazin-1-yl)ethanone Traditional Name: 1-(4-mesylpiperazino)-2-[(2R)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]ethanone Formula: C20H32N3O4S+ MolecularWeight: 410.55078

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CCCCC[NH+]2CC(=O)N3CCN(CC3)S(=O)(=O)C

Isomeric SMILES

COC1=CC=C(C=C1)[C@H]2CCCCC[NH+]2CC(=O)N3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C20H31N3O4S/c1-27-18-9-7-17(8-10-18)19-6-4-3-5-11-22(19)16-20(24)21-12-14-23(15-13-21)28(2,25)26/h7-10,19H,3-6,11-16H2,1-2H3/p+1/t19-/m1/s1