N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(3-thienylmethyl)piperazin-1-ium-1-yl]acetamide CAS Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(3-thiophenylmethyl)-1-piperazin-1-iumyl]acetamide IUPAC Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(thiophen-3-ylmethyl)piperazin-1-ium-1-yl]acetamide Traditional Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(3-thenyl)piperazin-1-ium-1-yl]acetamide Formula: C20H26N3O3S+ MolecularWeight: 388.50374

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Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)CC4=CSC=C4)OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)NC(=O)C[NH+]3CCN(CC3)CC4=CSC=C4)OC1

InChI

InChI=1S/C20H25N3O3S/c24-20(21-17-2-3-18-19(12-17)26-10-1-9-25-18)14-23-7-5-22(6-8-23)13-16-4-11-27-15-16/h2-4,11-12,15H,1,5-10,13-14H2,(H,21,24)/p+1