1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Openeye Name: 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone CAS Name: 1-(1-azepanyl)-2-[4-(4-tert-butylphenyl)sulfonyl-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Traditional Name: 1-(azepan-1-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone Formula: C22H36N3O3S+ MolecularWeight: 422.60454

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N3CCCCCC3

InChI

InChI=1S/C22H35N3O3S/c1-22(2,3)19-8-10-20(11-9-19)29(27,28)25-16-14-23(15-17-25)18-21(26)24-12-6-4-5-7-13-24/h8-11H,4-7,12-18H2,1-3H3/p+1