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

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(m-tolylmethylsulfonyl)piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methylphenyl)methylsulfonyl]piperazin-1-ium Traditional Name: 1-(3-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=C1)CS(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CC1=CC(=CC=C1)CS(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

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