methyl 1-[[3-(4-tert-butylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: methyl 1-[[3-(4-tert-butylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[[4-allyl-3-(4-tert-butylphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[[3-(4-tert-butylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[[3-(4-tert-butylphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[[4-allyl-3-(4-tert-butylphenyl)-5-thioxo-1,2,4-triazol-1-yl]methyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C23H33N4O2S+ MolecularWeight: 429.59872

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCC(CC3)C(=O)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN(C(=S)N2CC=C)C[NH+]3CCC(CC3)C(=O)OC

InChI

InChI=1S/C23H32N4O2S/c1-6-13-26-20(17-7-9-19(10-8-17)23(2,3)4)24-27(22(26)30)16-25-14-11-18(12-15-25)21(28)29-5/h6-10,18H,1,11-16H2,2-5H3/p+1