1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methyl-phenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methyl-phenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methyl-phenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-ethoxy-3-methylphenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(4-ethoxy-3-methyl-phenyl)sulfonyl-4-piperonyl-piperazin-4-ium Formula: C21H27N2O5S+ MolecularWeight: 419.51448

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

Isomeric SMILES

CCOC1=C(C=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4)C

InChI

InChI=1S/C21H26N2O5S/c1-3-26-19-7-5-18(12-16(19)2)29(24,25)23-10-8-22(9-11-23)14-17-4-6-20-21(13-17)28-15-27-20/h4-7,12-13H,3,8-11,14-15H2,1-2H3/p+1