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

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium Openeye Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(o-tolylmethyl)piperazin-4-ium CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium IUPAC Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-[(2-methylphenyl)methyl]piperazin-4-ium Traditional Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(2-methylbenzyl)piperazin-4-ium Formula: C21H27N2O4S+ MolecularWeight: 403.51508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CC1=CC=CC=C1C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C21H26N2O4S/c1-17-5-2-3-6-18(17)16-22-9-11-23(12-10-22)28(24,25)19-7-8-20-21(15-19)27-14-4-13-26-20/h2-3,5-8,15H,4,9-14,16H2,1H3/p+1