2-[4-[(6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(6-bromanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H21BrN3O4S+ MolecularWeight: 479.36744

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2Br)OCCO3)S(=O)(=O)C4=CC=CC=C4C#N

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2Br)OCCO3)S(=O)(=O)C4=CC=CC=C4C#N

InChI

InChI=1S/C20H20BrN3O4S/c21-17-12-19-18(27-9-10-28-19)11-16(17)14-23-5-7-24(8-6-23)29(25,26)20-4-2-1-3-15(20)13-22/h1-4,11-12H,5-10,14H2/p+1