1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-methyl-1-phenyl-2-sulfanylidene-pyrimidin-5-yl]ethanone

Systemtic Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-methyl-1-phenyl-2-sulfanylidene-pyrimidin-5-yl]ethanone Openeye Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-methyl-1-phenyl-2-thioxo-pyrimidin-5-yl]ethanone CAS Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-6-methyl-1-phenyl-2-sulfanylidene-5-pyrimidinyl]ethanone IUPAC Name: 1-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-6-methyl-1-phenyl-2-sulfanylidenepyrimidin-5-yl]ethanone Traditional Name: 1-[6-methyl-1-phenyl-4-(4-piperonylpiperazin-4-ium-1-yl)-2-thioxo-pyrimidin-5-yl]ethanone Formula: C25H27N4O3S+ MolecularWeight: 463.57188

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=S)N1C2=CC=CC=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)C(=O)C

Isomeric SMILES

CC1=C(C(=NC(=S)N1C2=CC=CC=C2)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)C(=O)C

InChI

InChI=1S/C25H26N4O3S/c1-17-23(18(2)30)24(26-25(33)29(17)20-6-4-3-5-7-20)28-12-10-27(11-13-28)15-19-8-9-21-22(14-19)32-16-31-21/h3-9,14H,10-13,15-16H2,1-2H3/p+1