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

Systemtic Name: 2-[4-[(4,5-dimethyl-2-oxidanyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(2-hydroxy-4,5-dimethyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(2-hydroxy-4,5-dimethylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(2-hydroxy-4,5-dimethylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-(2-hydroxy-4,5-dimethyl-benzyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H24N3O3S+ MolecularWeight: 386.48786

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C)O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

Isomeric SMILES

CC1=CC(=C(C=C1C)O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

InChI

InChI=1S/C20H23N3O3S/c1-15-11-18(19(24)12-16(15)2)14-22-7-9-23(10-8-22)27(25,26)20-6-4-3-5-17(20)13-21/h3-6,11-12,24H,7-10,14H2,1-2H3/p+1