3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione

Systemtic Name: 3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione Openeye Name: 3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione CAS Name: 3-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione IUPAC Name: 3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione Traditional Name: 3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole-2-thione Formula: C21H27N5O4S+2 MolecularWeight: 445.53518

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=CC(=C1OC)OC)C2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

COC1=CC(=CC(=C1OC)OC)C2=NN(C(=S)O2)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C21H25N5O4S/c1-27-16-12-15(13-17(28-2)19(16)29-3)20-23-26(21(31)30-20)14-24-8-10-25(11-9-24)18-6-4-5-7-22-18/h4-7,12-13H,8-11,14H2,1-3H3/p+2