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

Systemtic Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(phenylmethyl)piperazin-4-ium Openeye Name: 1-benzyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium CAS Name: 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(phenylmethyl)piperazin-4-ium IUPAC Name: 1-benzyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium Traditional Name: 1-benzyl-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium Formula: C20H25N2O4S+ MolecularWeight: 389.4885

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H24N2O4S/c23-27(24,18-7-8-19-20(15-18)26-14-4-13-25-19)22-11-9-21(10-12-22)16-17-5-2-1-3-6-17/h1-3,5-8,15H,4,9-14,16H2/p+1