N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioyl-2-(furan-2-yl)quinoline-4-carboxamide

Systemtic Name: N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbothioyl-2-(furan-2-yl)quinoline-4-carboxamide Openeye Name: N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]-2-(2-furyl)quinoline-4-carboxamide CAS Name: N-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-sulfanylidenemethyl]-2-(2-furanyl)-4-quinolinecarboxamide IUPAC Name: N-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbothioyl]-2-(furan-2-yl)quinoline-4-carboxamide Traditional Name: 2-(2-furyl)-N-(4-piperonylpiperazin-4-ium-1-carbothioyl)cinchoninamide Formula: C27H25N4O4S+ MolecularWeight: 501.5768

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC(=O)C4=CC(=NC5=CC=CC=C54)C6=CC=CO6

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=S)NC(=O)C4=CC(=NC5=CC=CC=C54)C6=CC=CO6

InChI

InChI=1S/C27H24N4O4S/c32-26(20-15-22(23-6-3-13-33-23)28-21-5-2-1-4-19(20)21)29-27(36)31-11-9-30(10-12-31)16-18-7-8-24-25(14-18)35-17-34-24/h1-8,13-15H,9-12,16-17H2,(H,29,32,36)/p+1