1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6-dimethyl-benzimidazole

Systemtic Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6-dimethyl-benzimidazole Openeye Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6-dimethyl-benzimidazole CAS Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-5,6-dimethylbenzimidazole IUPAC Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6-dimethylbenzimidazole Traditional Name: 1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-5,6-dimethyl-benzimidazole Formula: C23H29N4O4S+ MolecularWeight: 457.56576

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1C)N(C=N2)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

CC1=CC2=C(C=C1C)N(C=N2)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C23H28N4O4S/c1-17-12-20-21(13-18(17)2)26(15-24-20)16-25-6-8-27(9-7-25)32(28,29)19-4-5-22-23(14-19)31-11-3-10-30-22/h4-5,12-15H,3,6-11,16H2,1-2H3/p+1