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

Systemtic Name: 2-(azocan-1-ium-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone Openeye Name: 2-(azocan-1-ium-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone CAS Name: 2-(1-azocan-1-iumyl)-1-[4-(3,4-dimethylphenyl)sulfonyl-1-piperazinyl]ethanone IUPAC Name: 2-(azocan-1-ium-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone Traditional Name: 2-(azocan-1-ium-1-yl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazino]ethanone Formula: C21H34N3O3S+ MolecularWeight: 408.57796

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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+]3CCCCCCC3)C

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)C[NH+]3CCCCCCC3)C

InChI

InChI=1S/C21H33N3O3S/c1-18-8-9-20(16-19(18)2)28(26,27)24-14-12-23(13-15-24)21(25)17-22-10-6-4-3-5-7-11-22/h8-9,16H,3-7,10-15,17H2,1-2H3/p+1