1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(o-tolylmethylsulfonyl)piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-methylphenyl)methylsulfonyl]piperazin-1-ium Traditional Name: 1-(2-methylbenzyl)sulfonyl-4-piperonyl-piperazin-4-ium Formula: C20H25N2O4S+ MolecularWeight: 389.4885

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CS(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC=CC=C1CS(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H24N2O4S/c1-16-4-2-3-5-18(16)14-27(23,24)22-10-8-21(9-11-22)13-17-6-7-19-20(12-17)26-15-25-19/h2-7,12H,8-11,13-15H2,1H3/p+1