1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidene-pyridine-3-carboxamide

Systemtic Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidene-pyridine-3-carboxamide Openeye Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-thioxo-pyridine-3-carboxamide CAS Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-4,6-dimethyl-2-sulfanylidene-3-pyridinecarboxamide IUPAC Name: 1-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carboxamide Traditional Name: 4,6-dimethyl-1-[(4-piperonylpiperazine-1,4-diium-1-yl)methyl]-2-thioxo-nicotinamide Formula: C21H28N4O3S+2 MolecularWeight: 416.53702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=S)N1C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)N)C

Isomeric SMILES

CC1=CC(=C(C(=S)N1C[NH+]2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C(=O)N)C

InChI

InChI=1S/C21H26N4O3S/c1-14-9-15(2)25(21(29)19(14)20(22)26)12-24-7-5-23(6-8-24)11-16-3-4-17-18(10-16)28-13-27-17/h3-4,9-10H,5-8,11-13H2,1-2H3,(H2,22,26)/p+2