1-(azepan-1-yl)-2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-ethanone

Systemtic Name: 1-(azepan-1-yl)-2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-ethanone Openeye Name: 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]ethanone CAS Name: 1-(1-azepanyl)-2-[[5-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-pyridinyl]thio]ethanone IUPAC Name: 1-(azepan-1-yl)-2-[5-(4-methylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanylethanone Traditional Name: 1-(azepan-1-yl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]ethanone Formula: C18H29N4O3S2+ MolecularWeight: 413.57786

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCC(=O)N3CCCCCC3

Isomeric SMILES

C[NH+]1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)SCC(=O)N3CCCCCC3

InChI

InChI=1S/C18H28N4O3S2/c1-20-10-12-22(13-11-20)27(24,25)16-6-7-17(19-14-16)26-15-18(23)21-8-4-2-3-5-9-21/h6-7,14H,2-5,8-13,15H2,1H3/p+1