1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-piperazin-1-ium CAS Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium Traditional Name: 1-[2-(3,5-dimethylphenoxy)ethyl]-4-(4-methoxyphenyl)sulfonyl-piperazin-1-ium Formula: C21H29N2O4S+ MolecularWeight: 405.53096

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N2O4S/c1-17-14-18(2)16-20(15-17)27-13-12-22-8-10-23(11-9-22)28(24,25)21-6-4-19(26-3)5-7-21/h4-7,14-16H,8-13H2,1-3H3/p+1