ethyl 5-[(2S)-2-isoquinolin-2-ium-2-ylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 5-[(2S)-2-isoquinolin-2-ium-2-ylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: ethyl 5-[(2S)-2-isoquinolin-2-ium-2-ylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 5-[(2S)-2-(2-isoquinolin-2-iumyl)-1-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2S)-2-isoquinolin-2-ium-2-ylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 5-[(2S)-2-isoquinolin-2-ium-2-ylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C21H23N2O3+ MolecularWeight: 351.41892

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N2O3/c1-5-26-21(25)18-13(2)19(22-14(18)3)20(24)15(4)23-11-10-16-8-6-7-9-17(16)12-23/h6-12,15H,5H2,1-4H3/p+1/t15-/m0/s1