1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-methoxyphenyl)methyl]piperazin-4-ium

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-methoxyphenyl)methyl]piperazin-4-ium Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-methoxyphenyl)methyl]piperazin-4-ium CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-methoxyphenyl)methyl]piperazin-4-ium IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-methoxyphenyl)methyl]piperazin-4-ium Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-o-anisyl-piperazin-4-ium Formula: C21H27N2O5S+ MolecularWeight: 419.51448

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

COC1=CC=CC=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H26N2O5S/c1-26-19-6-3-2-5-17(19)16-22-9-11-23(12-10-22)29(24,25)18-7-8-20-21(15-18)28-14-4-13-27-20/h2-3,5-8,15H,4,9-14,16H2,1H3/p+1