2-[4-[(3-methoxy-5-methyl-2-oxidanyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[4-[(3-methoxy-5-methyl-2-oxidanyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[4-[(2-hydroxy-3-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile CAS Name: 2-[[4-[(2-hydroxy-3-methoxy-5-methylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]benzonitrile IUPAC Name: 2-[4-[(2-hydroxy-3-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzonitrile Traditional Name: 2-[4-(2-hydroxy-3-methoxy-5-methyl-benzyl)piperazin-4-ium-1-yl]sulfonylbenzonitrile Formula: C20H24N3O4S+ MolecularWeight: 402.48726

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)OC)O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

Isomeric SMILES

CC1=CC(=C(C(=C1)OC)O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3C#N

InChI

InChI=1S/C20H23N3O4S/c1-15-11-17(20(24)18(12-15)27-2)14-22-7-9-23(10-8-22)28(25,26)19-6-4-3-5-16(19)13-21/h3-6,11-12,24H,7-10,14H2,1-2H3/p+1