4-[(2,5-dimethylphenyl)methoxy]-3,4-dimethyl-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid

Systemtic Name: 4-[(2,5-dimethylphenyl)methoxy]-3,4-dimethyl-1-(phenylsulfonyl)piperazin-4-ium-2-carboxylic acid Openeye Name: 1-(benzenesulfonyl)-4-[(2,5-dimethylphenyl)methoxy]-3,4-dimethyl-piperazin-4-ium-2-carboxylic acid CAS Name: 1-(benzenesulfonyl)-4-[(2,5-dimethylphenyl)methoxy]-3,4-dimethyl-2-piperazin-4-iumcarboxylic acid IUPAC Name: 1-(benzenesulfonyl)-4-[(2,5-dimethylphenyl)methoxy]-3,4-dimethylpiperazin-4-ium-2-carboxylic acid Traditional Name: 1-besyl-4-(2,5-dimethylbenzyl)oxy-3,4-dimethyl-piperazin-4-ium-2-carboxylic acid Formula: C22H29N2O5S+ MolecularWeight: 433.54106

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(N(CC[N+]1(C)OCC2=C(C=CC(=C2)C)C)S(=O)(=O)C3=CC=CC=C3)C(=O)O

Isomeric SMILES

CC1C(N(CC[N+]1(C)OCC2=C(C=CC(=C2)C)C)S(=O)(=O)C3=CC=CC=C3)C(=O)O

InChI

InChI=1S/C22H28N2O5S/c1-16-10-11-17(2)19(14-16)15-29-24(4)13-12-23(21(18(24)3)22(25)26)30(27,28)20-8-6-5-7-9-20/h5-11,14,18,21H,12-13,15H2,1-4H3/p+1