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

Systemtic Name: 4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-2-propyl-1,3-thiazole Openeye Name: 4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-2-propyl-thiazole CAS Name: 4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1-piperazin-1-iumyl]methyl]-2-propylthiazole IUPAC Name: 4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-2-propyl-1,3-thiazole Traditional Name: 4-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-ium-1-yl]methyl]-2-propyl-thiazole Formula: C20H28N3O4S2+ MolecularWeight: 438.58402

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NC(=CS1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CCCC1=NC(=CS1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C20H27N3O4S2/c1-2-4-20-21-16(15-28-20)14-22-7-9-23(10-8-22)29(24,25)17-5-6-18-19(13-17)27-12-3-11-26-18/h5-6,13,15H,2-4,7-12,14H2,1H3/p+1