3-[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonyl-amino]propyl-dimethyl-azanium

Systemtic Name: 3-[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonyl-amino]propyl-dimethyl-azanium Openeye Name: 3-[1,3-benzodioxol-5-ylmethyl(p-tolylsulfonyl)amino]propyl-dimethyl-ammonium CAS Name: 3-[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]propyl-dimethylammonium IUPAC Name: 3-[1,3-benzodioxol-5-ylmethyl-(4-methylphenyl)sulfonylamino]propyl-dimethylazanium Traditional Name: dimethyl-[3-[piperonyl(tosyl)amino]propyl]ammonium Formula: C20H27N2O4S+ MolecularWeight: 391.50438

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CCC[NH+](C)C)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CCC[NH+](C)C)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C20H26N2O4S/c1-16-5-8-18(9-6-16)27(23,24)22(12-4-11-21(2)3)14-17-7-10-19-20(13-17)26-15-25-19/h5-10,13H,4,11-12,14-15H2,1-3H3/p+1