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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CC1=CC(=CC=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

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