2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)ethanamide

Systemtic Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)ethanamide Openeye Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide CAS Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-pyrrolidin-1-iumyl]-N-[3-(methylthio)phenyl]acetamide IUPAC Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-(3-methylsulfanylphenyl)acetamide Traditional Name: 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-ium-1-yl]-N-[3-(methylthio)phenyl]acetamide Formula: C22H27N2O3S+ MolecularWeight: 399.52638

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC(=C1)NC(=O)C[NH+]2CCCC2C3=CC4=C(C=C3)OCCCO4

Isomeric SMILES

CSC1=CC=CC(=C1)NC(=O)C[NH+]2CCC[C@H]2C3=CC4=C(C=C3)OCCCO4

InChI

InChI=1S/C22H26N2O3S/c1-28-18-6-2-5-17(14-18)23-22(25)15-24-10-3-7-19(24)16-8-9-20-21(13-16)27-12-4-11-26-20/h2,5-6,8-9,13-14,19H,3-4,7,10-12,15H2,1H3,(H,23,25)/p+1/t19-/m0/s1