2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-1-(4-thiophen-2-ylcarbonylpiperazin-1-yl)ethanone

Systemtic Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-1-(4-thiophen-2-ylcarbonylpiperazin-1-yl)ethanone Openeye Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone CAS Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidin-1-iumyl]-1-[4-[oxo(thiophen-2-yl)methyl]-1-piperazinyl]ethanone IUPAC Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone Traditional Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-1-[4-(2-thenoyl)piperazino]ethanone Formula: C24H30N3O4S+ MolecularWeight: 456.5777

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Descriptors Computed from Structure

Canonical SMILES:

C1CC([NH+](C1)CC(=O)N2CCN(CC2)C(=O)C3=CC=CS3)C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

C1C[C@H]([NH+](C1)CC(=O)N2CCN(CC2)C(=O)C3=CC=CS3)C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C24H29N3O4S/c28-23(25-9-11-26(12-10-25)24(29)22-5-2-15-32-22)17-27-8-1-4-19(27)18-6-7-20-21(16-18)31-14-3-13-30-20/h2,5-7,15-16,19H,1,3-4,8-14,17H2/p+1/t19-/m0/s1