1-(1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-[2-(1-piperidin-1-iumyl)ethylthio]-1,2,4-triazol-3-yl]piperidin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylsulfanyl)-1,2,4-triazol-3-yl]piperidin-1-ium Traditional Name: 4-[4-methyl-5-(2-piperidin-1-ium-1-ylethylthio)-1,2,4-triazol-3-yl]-1-piperonyl-piperidin-1-ium Formula: C23H35N5O2S+2 MolecularWeight: 445.6213

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=NN=C1SCC[NH+]2CCCCC2)C3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CN1C(=NN=C1SCC[NH+]2CCCCC2)C3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H33N5O2S/c1-26-22(24-25-23(26)31-14-13-27-9-3-2-4-10-27)19-7-11-28(12-8-19)16-18-5-6-20-21(15-18)30-17-29-20/h5-6,15,19H,2-4,7-14,16-17H2,1H3/p+2