4-[(2,5-dimethylphenyl)methoxy]-4-methyl-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid

Systemtic Name: 4-[(2,5-dimethylphenyl)methoxy]-4-methyl-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid Openeye Name: 1-(benzenesulfonyl)-4-[(2,5-dimethylphenyl)methoxy]-4-methyl-piperazin-4-ium-2-carboxylic acid CAS Name: 1-(benzenesulfonyl)-4-[(2,5-dimethylphenyl)methoxy]-4-methyl-2-piperazin-4-iumcarboxylic acid IUPAC Name: 1-(benzenesulfonyl)-4-[(2,5-dimethylphenyl)methoxy]-4-methylpiperazin-4-ium-2-carboxylic acid Traditional Name: 1-besyl-4-(2,5-dimethylbenzyl)oxy-4-methyl-piperazin-4-ium-2-carboxylic acid Formula: C21H27N2O5S+ MolecularWeight: 419.51448

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CO[N+]2(CCN(C(C2)C(=O)O)S(=O)(=O)C3=CC=CC=C3)C

Isomeric SMILES

CC1=CC(=C(C=C1)C)CO[N+]2(CCN(C(C2)C(=O)O)S(=O)(=O)C3=CC=CC=C3)C

InChI

InChI=1S/C21H26N2O5S/c1-16-9-10-17(2)18(13-16)15-28-23(3)12-11-22(20(14-23)21(24)25)29(26,27)19-7-5-4-6-8-19/h4-10,13,20H,11-12,14-15H2,1-3H3/p+1