ethyl 7-chloranyl-8-methyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoline-3-carboxylate

Systemtic Name: ethyl 7-chloranyl-8-methyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoline-3-carboxylate Openeye Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-7-chloro-8-methyl-quinoline-3-carboxylate CAS Name: 7-chloro-8-methyl-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]-3-quinolinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-4-ium-1-yl)-7-chloro-8-methylquinoline-3-carboxylate Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-7-chloro-8-methyl-quinoline-3-carboxylic acid ethyl ester Formula: C24H27ClN3O2+ MolecularWeight: 424.94308

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C2C(=C(C=CC2=C1N3CC[NH+](CC3)CC4=CC=CC=C4)Cl)C

Isomeric SMILES

CCOC(=O)C1=CN=C2C(=C(C=CC2=C1N3CC[NH+](CC3)CC4=CC=CC=C4)Cl)C

InChI

InChI=1S/C24H26ClN3O2/c1-3-30-24(29)20-15-26-22-17(2)21(25)10-9-19(22)23(20)28-13-11-27(12-14-28)16-18-7-5-4-6-8-18/h4-10,15H,3,11-14,16H2,1-2H3/p+1