4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanylmethyl]benzenecarbonitrile

Systemtic Name: 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanylmethyl]benzenecarbonitrile Openeye Name: 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile CAS Name: 4-[[[2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]thio]methyl]benzonitrile IUPAC Name: 4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylmethyl]benzonitrile Traditional Name: 4-[[[2-(4-piperonylpiperazin-4-ium-1-carbonyl)phenyl]thio]methyl]benzonitrile Formula: C27H26N3O3S+ MolecularWeight: 472.57864

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4SCC5=CC=C(C=C5)C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4SCC5=CC=C(C=C5)C#N

InChI

InChI=1S/C27H25N3O3S/c28-16-20-5-7-21(8-6-20)18-34-26-4-2-1-3-23(26)27(31)30-13-11-29(12-14-30)17-22-9-10-24-25(15-22)33-19-32-24/h1-10,15H,11-14,17-19H2/p+1