ethyl 2,4-dimethyl-5-[(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 2,4-dimethyl-5-[(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate Openeye Name: ethyl 2,4-dimethyl-5-[(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate CAS Name: 2,4-dimethyl-5-[(2R)-1-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]propyl]-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2,4-dimethyl-5-[(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylate Traditional Name: 2,4-dimethyl-5-[(2R)-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanoyl]-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C21H30N4O3+2 MolecularWeight: 386.4879

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)C(C)[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)[C@@H](C)[NH+]2CCN(CC2)C3=CC=CC=[NH+]3)C

InChI

InChI=1S/C21H28N4O3/c1-5-28-21(27)18-14(2)19(23-15(18)3)20(26)16(4)24-10-12-25(13-11-24)17-8-6-7-9-22-17/h6-9,16,23H,5,10-13H2,1-4H3/p+2/t16-/m1/s1