2-(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-yl-ethyl]ethanamide

Systemtic Name: 2-(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-yl-ethyl]ethanamide Openeye Name: 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-(2-thienyl)ethyl]acetamide CAS Name: 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S)-2-(1-pyrrolidin-1-iumyl)-2-thiophen-2-ylethyl]acetamide IUPAC Name: 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]acetamide Traditional Name: 2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(2S)-2-pyrrolidin-1-ium-1-yl-2-(2-thienyl)ethyl]acetamide Formula: C21H26ClN2O3S+ MolecularWeight: 421.96074

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)C(CNC(=O)CC2=CC3=C(C(=C2)Cl)OCCCO3)C4=CC=CS4

Isomeric SMILES

C1CC[NH+](C1)[C@@H](CNC(=O)CC2=CC3=C(C(=C2)Cl)OCCCO3)C4=CC=CS4

InChI

InChI=1S/C21H25ClN2O3S/c22-16-11-15(12-18-21(16)27-9-4-8-26-18)13-20(25)23-14-17(19-5-3-10-28-19)24-6-1-2-7-24/h3,5,10-12,17H,1-2,4,6-9,13-14H2,(H,23,25)/p+1/t17-/m0/s1