2-(azepan-1-ium-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone

Systemtic Name: 2-(azepan-1-ium-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone Openeye Name: 2-(azepan-1-ium-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone CAS Name: 2-(1-azepan-1-iumyl)-1-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazinyl]ethanone IUPAC Name: 2-(azepan-1-ium-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone Traditional Name: 2-(azepan-1-ium-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazino]ethanone Formula: C20H32N3O3S+ MolecularWeight: 394.55138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C[NH+]3CCCCCC3)C

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C[NH+]3CCCCCC3)C

InChI

InChI=1S/C20H31N3O3S/c1-17-7-8-19(15-18(17)2)27(25,26)23-13-11-22(12-14-23)20(24)16-21-9-5-3-4-6-10-21/h7-8,15H,3-6,9-14,16H2,1-2H3/p+1