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

Systemtic Name: ethyl 4-methyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate Openeye Name: ethyl 4-methyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate CAS Name: 4-methyl-2-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-3-quinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-methyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate Traditional Name: 4-methyl-2-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylic acid ethyl ester Formula: C23H28N4O2+2 MolecularWeight: 392.49402

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(C2=CC=CC=C2N=C1C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C

Isomeric SMILES

CCOC(=O)C1=C(C2=CC=CC=C2N=C1C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C

InChI

InChI=1S/C23H26N4O2/c1-3-29-23(28)22-17(2)18-8-4-5-9-19(18)25-20(22)16-26-12-14-27(15-13-26)21-10-6-7-11-24-21/h4-11H,3,12-16H2,1-2H3/p+2