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

Systemtic Name: azepan-1-yl-[1-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-1-ium-4-yl]methanone Openeye Name: azepan-1-yl-[1-[[5-(o-tolyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperidin-1-ium-4-yl]methanone CAS Name: 1-azepanyl-[1-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-4-piperidin-1-iumyl]methanone IUPAC Name: azepan-1-yl-[1-[[5-(2-methylphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]piperidin-1-ium-4-yl]methanone Traditional Name: azepan-1-yl-[1-[[5-(o-tolyl)-2-thioxo-1,3,4-oxadiazol-3-yl]methyl]piperidin-1-ium-4-yl]methanone Formula: C22H31N4O2S+ MolecularWeight: 415.57214

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=NN(C(=S)O2)C[NH+]3CCC(CC3)C(=O)N4CCCCCC4

Isomeric SMILES

CC1=CC=CC=C1C2=NN(C(=S)O2)C[NH+]3CCC(CC3)C(=O)N4CCCCCC4

InChI

InChI=1S/C22H30N4O2S/c1-17-8-4-5-9-19(17)20-23-26(22(29)28-20)16-24-14-10-18(11-15-24)21(27)25-12-6-2-3-7-13-25/h4-5,8-9,18H,2-3,6-7,10-16H2,1H3/p+1