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

Systemtic Name: methyl 4-methyl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate Openeye Name: methyl 4-methyl-2-[[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]methyl]quinoline-3-carboxylate CAS Name: 4-methyl-2-[(4-thiophen-2-ylsulfonyl-1-piperazin-1-iumyl)methyl]-3-quinolinecarboxylic acid methyl ester IUPAC Name: methyl 4-methyl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]quinoline-3-carboxylate Traditional Name: 4-methyl-2-[[4-(2-thienylsulfonyl)piperazin-1-ium-1-yl]methyl]quinoline-3-carboxylic acid methyl ester Formula: C21H24N3O4S2+ MolecularWeight: 446.56296

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC2=CC=CC=C12)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4)C(=O)OC

Isomeric SMILES

CC1=C(C(=NC2=CC=CC=C12)C[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CS4)C(=O)OC

InChI

InChI=1S/C21H23N3O4S2/c1-15-16-6-3-4-7-17(16)22-18(20(15)21(25)28-2)14-23-9-11-24(12-10-23)30(26,27)19-8-5-13-29-19/h3-8,13H,9-12,14H2,1-2H3/p+1