ethyl 4-(2-isoquinolin-2-ium-2-ylethanoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 4-(2-isoquinolin-2-ium-2-ylethanoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: ethyl 4-(2-isoquinolin-2-ium-2-ylacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 4-[2-(2-isoquinolin-2-iumyl)-1-oxoethyl]-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 4-(2-isoquinolin-2-ium-2-ylacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 4-(2-isoquinolin-2-ium-2-ylacetyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C20H21N2O3+ MolecularWeight: 337.39234

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C(=O)C[N+]2=CC3=CC=CC=C3C=C2)C)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C(=O)C[N+]2=CC3=CC=CC=C3C=C2)C)C

InChI

InChI=1S/C20H20N2O3/c1-4-25-20(24)19-14(3)21-13(2)18(19)17(23)12-22-10-9-15-7-5-6-8-16(15)11-22/h5-11H,4,12H2,1-3H3/p+1