ethyl 2,4-dimethyl-5-[[(3S)-1-phenethylpiperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 2,4-dimethyl-5-[[(3S)-1-phenethylpiperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-3-carboxylate Openeye Name: ethyl 2,4-dimethyl-5-[[(3S)-1-phenethylpiperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-3-carboxylate CAS Name: 2,4-dimethyl-5-[oxo-[[(3S)-1-phenethyl-3-piperidin-1-iumyl]amino]methyl]-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 2,4-dimethyl-5-[[(3S)-1-phenethylpiperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-3-carboxylate Traditional Name: 2,4-dimethyl-5-[[(3S)-1-phenethylpiperidin-1-ium-3-yl]carbamoyl]-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C23H32N3O3+ MolecularWeight: 398.51848

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)NC2CCC[NH+](C2)CCC3=CC=CC=C3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)N[C@H]2CCC[NH+](C2)CCC3=CC=CC=C3)C

InChI

InChI=1S/C23H31N3O3/c1-4-29-23(28)20-16(2)21(24-17(20)3)22(27)25-19-11-8-13-26(15-19)14-12-18-9-6-5-7-10-18/h5-7,9-10,19,24H,4,8,11-15H2,1-3H3,(H,25,27)/p+1/t19-/m0/s1