4-[4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 4-[4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 4-[4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 4-[[4-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 4-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 4-[4-(4,5-dimethoxy-2-methyl-benzyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C21H26N3O4S+ MolecularWeight: 416.51384

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N)OC)OC

Isomeric SMILES

CC1=CC(=C(C=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C#N)OC)OC

InChI

InChI=1S/C21H25N3O4S/c1-16-12-20(27-2)21(28-3)13-18(16)15-23-8-10-24(11-9-23)29(25,26)19-6-4-17(14-22)5-7-19/h4-7,12-13H,8-11,15H2,1-3H3/p+1