2-(azepan-1-ium-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone

Systemtic Name: 2-(azepan-1-ium-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone Openeye Name: 2-(azepan-1-ium-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone CAS Name: 2-(1-azepan-1-iumyl)-1-[4-(2,4,6-trimethylphenyl)sulfonyl-1-piperazinyl]ethanone IUPAC Name: 2-(azepan-1-ium-1-yl)-1-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]ethanone Traditional Name: 2-(azepan-1-ium-1-yl)-1-(4-mesitylsulfonylpiperazino)ethanone Formula: C21H34N3O3S+ MolecularWeight: 408.57796

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H33N3O3S/c1-17-14-18(2)21(19(3)15-17)28(26,27)24-12-10-23(11-13-24)20(25)16-22-8-6-4-5-7-9-22/h14-15H,4-13,16H2,1-3H3/p+1