N-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

Systemtic Name: N-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Openeye Name: N-[2-[4-(o-tolylmethyl)piperazin-4-ium-1-yl]-2-oxo-ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide CAS Name: N-[2-[4-[(2-methylphenyl)methyl]-1-piperazin-4-iumyl]-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide IUPAC Name: N-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide Traditional Name: N-[2-keto-2-[4-(2-methylbenzyl)piperazin-4-ium-1-yl]ethyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-sulfonamide Formula: C23H30N3O5S+ MolecularWeight: 460.5664

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29N3O5S/c1-18-5-2-3-6-19(18)17-25-9-11-26(12-10-25)23(27)16-24-32(28,29)20-7-8-21-22(15-20)31-14-4-13-30-21/h2-3,5-8,15,24H,4,9-14,16-17H2,1H3/p+1