4-[4-(4-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one

Systemtic Name: 4-[4-(4-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one Openeye Name: 4-[4-(4-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one CAS Name: 4-[4-(4-methoxyphenyl)-3-[2-(1-piperidin-1-iumyl)ethylthio]-1H-1,2,4-triazol-5-ylidene]-1-cyclohexa-2,5-dienone IUPAC Name: 4-[4-(4-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethylsulfanyl)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one Traditional Name: 4-[4-(4-methoxyphenyl)-3-(2-piperidin-1-ium-1-ylethylthio)-1H-1,2,4-triazol-5-ylidene]cyclohexa-2,5-dien-1-one Formula: C22H27N4O2S+ MolecularWeight: 411.54038

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)N2C(=C3C=CC(=O)C=C3)NN=C2SCC[NH+]4CCCCC4

Isomeric SMILES

COC1=CC=C(C=C1)N2C(=C3C=CC(=O)C=C3)NN=C2SCC[NH+]4CCCCC4

InChI

InChI=1S/C22H26N4O2S/c1-28-20-11-7-18(8-12-20)26-21(17-5-9-19(27)10-6-17)23-24-22(26)29-16-15-25-13-3-2-4-14-25/h5-12,23H,2-4,13-16H2,1H3/p+1