[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-methyl-5-methylsulfonyl-phenyl)methanone

Systemtic Name: [4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-methyl-5-methylsulfonyl-phenyl)methanone Openeye Name: [4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-methyl-5-methylsulfonyl-phenyl)methanone CAS Name: [4-[(4-methoxyphenyl)methyl]-1-piperazin-4-iumyl]-(2-methyl-5-methylsulfonylphenyl)methanone IUPAC Name: [4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-methyl-5-methylsulfonylphenyl)methanone Traditional Name: (5-mesyl-2-methyl-phenyl)-(4-p-anisylpiperazin-4-ium-1-yl)methanone Formula: C21H27N2O4S+ MolecularWeight: 403.51508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)OC

Isomeric SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)N2CC[NH+](CC2)CC3=CC=C(C=C3)OC

InChI

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