azepan-1-yl-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-4-yl]methanone

Systemtic Name: azepan-1-yl-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-4-yl]methanone Openeye Name: azepan-1-yl-[1-[[5-(p-tolyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-4-yl]methanone CAS Name: 1-azepanyl-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]-4-piperidin-1-iumyl]methanone IUPAC Name: azepan-1-yl-[1-[[5-(4-methylphenyl)-3-sulfanylidene-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-4-yl]methanone Traditional Name: azepan-1-yl-[1-[[5-(p-tolyl)-3-thioxo-1H-1,2,4-triazol-2-yl]methyl]piperidin-1-ium-4-yl]methanone Formula: C22H32N5OS+ MolecularWeight: 414.58738

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCC(CC3)C(=O)N4CCCCCC4

Isomeric SMILES

CC1=CC=C(C=C1)C2=NC(=S)N(N2)C[NH+]3CCC(CC3)C(=O)N4CCCCCC4

InChI

InChI=1S/C22H31N5OS/c1-17-6-8-18(9-7-17)20-23-22(29)27(24-20)16-25-14-10-19(11-15-25)21(28)26-12-4-2-3-5-13-26/h6-9,19H,2-5,10-16H2,1H3,(H,23,24,29)/p+1