1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-piperonyl-piperazin-4-ium Formula: C21H25N2O6S+ MolecularWeight: 433.498

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)OC1

InChI

InChI=1S/C21H24N2O6S/c24-30(25,17-3-5-18-21(13-17)27-11-1-10-26-18)23-8-6-22(7-9-23)14-16-2-4-19-20(12-16)29-15-28-19/h2-5,12-13H,1,6-11,14-15H2/p+1