ethyl 5-[(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 5-[(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: ethyl 5-[(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 5-[(2S)-2-[4-(2-hydroxyphenyl)-1-piperazin-1-iumyl]-1-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 5-[(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C22H30N3O4+ MolecularWeight: 400.4913

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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=C3O)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)[C@H](C)[NH+]2CCN(CC2)C3=CC=CC=C3O)C

InChI

InChI=1S/C22H29N3O4/c1-5-29-22(28)19-14(2)20(23-15(19)3)21(27)16(4)24-10-12-25(13-11-24)17-8-6-7-9-18(17)26/h6-9,16,23,26H,5,10-13H2,1-4H3/p+1/t16-/m0/s1