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

Systemtic Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylphenyl]sulfanylbenzenecarbonitrile Openeye Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylbenzonitrile CAS Name: 2-[[2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]phenyl]thio]benzonitrile IUPAC Name: 2-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]phenyl]sulfanylbenzonitrile Traditional Name: 2-[[2-(4-piperonylpiperazin-4-ium-1-carbonyl)phenyl]thio]benzonitrile Formula: C26H24N3O3S+ MolecularWeight: 458.55206

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4SC5=CC=CC=C5C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC=CC=C4SC5=CC=CC=C5C#N

InChI

InChI=1S/C26H23N3O3S/c27-16-20-5-1-3-7-24(20)33-25-8-4-2-6-21(25)26(30)29-13-11-28(12-14-29)17-19-9-10-22-23(15-19)32-18-31-22/h1-10,15H,11-14,17-18H2/p+1