1-[(4,5-dimethoxy-2-methyl-phenyl)methyl]-4-(phenylmethyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-[(4,5-dimethoxy-2-methyl-phenyl)methyl]-4-(phenylmethyl)sulfonyl-piperazin-1-ium Openeye Name: 1-benzylsulfonyl-4-[(4,5-dimethoxy-2-methyl-phenyl)methyl]piperazin-4-ium CAS Name: 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-4-(phenylmethyl)sulfonylpiperazin-1-ium IUPAC Name: 1-benzylsulfonyl-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-4-ium Traditional Name: 1-benzylsulfonyl-4-(4,5-dimethoxy-2-methyl-benzyl)piperazin-4-ium Formula: C21H29N2O4S+ MolecularWeight: 405.53096

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)OC)OC

Isomeric SMILES

CC1=CC(=C(C=C1C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)OC)OC

InChI

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