1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-isoquinolin-2-ium-2-yl-ethanone chloride

Systemtic Name: 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-isoquinolin-2-ium-2-yl-ethanone chloride Openeye Name: 1-[2,5-dimethyl-1-(2-thienylmethyl)pyrrol-3-yl]-2-isoquinolin-2-ium-2-yl-ethanone chloride CAS Name: 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)-3-pyrrolyl]-2-(2-isoquinolin-2-iumyl)ethanone chloride IUPAC Name: 1-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-isoquinolin-2-ium-2-ylethanone chloride Traditional Name: 1-[2,5-dimethyl-1-(2-thenyl)pyrrol-3-yl]-2-isoquinolin-2-ium-2-yl-ethanone chloride Formula: C22H21ClN2OS MolecularWeight: 396.93294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)C[N+]3=CC4=CC=CC=C4C=C3.[Cl-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CS2)C)C(=O)C[N+]3=CC4=CC=CC=C4C=C3.[Cl-]

InChI

InChI=1S/C22H21N2OS.ClH/c1-16-12-21(17(2)24(16)14-20-8-5-11-26-20)22(25)15-23-10-9-18-6-3-4-7-19(18)13-23;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1