1-[4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

Systemtic Name: 1-[4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Openeye Name: 1-[4-[4-[(2-methoxy-5-methyl-phenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone CAS Name: 1-[4-[[4-[(2-methoxy-5-methylphenyl)methyl]-1-piperazin-4-iumyl]sulfonyl]phenyl]ethanone IUPAC Name: 1-[4-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Traditional Name: 1-[4-[4-(2-methoxy-5-methyl-benzyl)piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Formula: C21H27N2O4S+ MolecularWeight: 403.51508

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N2O4S/c1-16-4-9-21(27-3)19(14-16)15-22-10-12-23(13-11-22)28(25,26)20-7-5-18(6-8-20)17(2)24/h4-9,14H,10-13,15H2,1-3H3/p+1