2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione

Systemtic Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione Openeye Name: 4-allyl-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-1,2,4-triazole-3-thione CAS Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione IUPAC Name: 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione Traditional Name: 4-allyl-2-[(4-piperonylpiperazine-1,4-diium-1-yl)methyl]-1,2,4-triazole-3-thione Formula: C18H25N5O2S+2 MolecularWeight: 375.4884

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C=NN(C1=S)C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C=CCN1C=NN(C1=S)C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C18H23N5O2S/c1-2-5-22-12-19-23(18(22)26)13-21-8-6-20(7-9-21)11-15-3-4-16-17(10-15)25-14-24-16/h2-4,10,12H,1,5-9,11,13-14H2/p+2