ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate

Systemtic Name: ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate Openeye Name: ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate CAS Name: 4-phenyl-2-[[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]methyl]-3-quinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-phenyl-2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate Traditional Name: 4-phenyl-2-[[4-(2-pyrimidyl)piperazin-1-ium-1-yl]methyl]quinoline-3-carboxylic acid ethyl ester Formula: C27H28N5O2+ MolecularWeight: 454.54352

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2N=C1C[NH+]3CCN(CC3)C4=NC=CC=N4)C5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2N=C1C[NH+]3CCN(CC3)C4=NC=CC=N4)C5=CC=CC=C5

InChI

InChI=1S/C27H27N5O2/c1-2-34-26(33)25-23(19-31-15-17-32(18-16-31)27-28-13-8-14-29-27)30-22-12-7-6-11-21(22)24(25)20-9-4-3-5-10-20/h3-14H,2,15-19H2,1H3/p+1