methyl 4-methyl-2-[[4-(thiophen-2-ylmethyl)piperazin-1-ium-1-yl]methyl]quinoline-3-carboxylate

Systemtic Name: methyl 4-methyl-2-[[4-(thiophen-2-ylmethyl)piperazin-1-ium-1-yl]methyl]quinoline-3-carboxylate Openeye Name: methyl 4-methyl-2-[[4-(2-thienylmethyl)piperazin-1-ium-1-yl]methyl]quinoline-3-carboxylate CAS Name: 4-methyl-2-[[4-(thiophen-2-ylmethyl)-1-piperazin-1-iumyl]methyl]-3-quinolinecarboxylic acid methyl ester IUPAC Name: methyl 4-methyl-2-[[4-(thiophen-2-ylmethyl)piperazin-1-ium-1-yl]methyl]quinoline-3-carboxylate Traditional Name: 4-methyl-2-[[4-(2-thenyl)piperazin-1-ium-1-yl]methyl]quinoline-3-carboxylic acid methyl ester Formula: C22H26N3O2S+ MolecularWeight: 396.52574

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC2=CC=CC=C12)C[NH+]3CCN(CC3)CC4=CC=CS4)C(=O)OC

Isomeric SMILES

CC1=C(C(=NC2=CC=CC=C12)C[NH+]3CCN(CC3)CC4=CC=CS4)C(=O)OC

InChI

InChI=1S/C22H25N3O2S/c1-16-18-7-3-4-8-19(18)23-20(21(16)22(26)27-2)15-25-11-9-24(10-12-25)14-17-6-5-13-28-17/h3-8,13H,9-12,14-15H2,1-2H3/p+1