1-(1,3-benzodioxol-5-ylmethyl)-4-(4-butylphenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-butylphenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-butylphenyl)sulfonyl-piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-butylphenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(4-butylphenyl)sulfonylpiperazin-1-ium Traditional Name: 1-(4-butylphenyl)sulfonyl-4-piperonyl-piperazin-4-ium Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCCCC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H28N2O4S/c1-2-3-4-18-5-8-20(9-6-18)29(25,26)24-13-11-23(12-14-24)16-19-7-10-21-22(15-19)28-17-27-21/h5-10,15H,2-4,11-14,16-17H2,1H3/p+1