4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-chloranyl-8-methyl-quinoline-3-carboxylate

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-chloranyl-8-methyl-quinoline-3-carboxylate Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-chloro-8-methyl-quinoline-3-carboxylate CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-7-chloro-8-methyl-3-quinolinecarboxylate IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-7-chloro-8-methylquinoline-3-carboxylate Traditional Name: 7-chloro-8-methyl-4-(4-piperonylpiperazin-4-ium-1-yl)quinoline-3-carboxylate Formula: C23H22ClN3O4 MolecularWeight: 439.89148

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC2=C(C(=CN=C12)C(=O)[O-])N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)Cl

Isomeric SMILES

CC1=C(C=CC2=C(C(=CN=C12)C(=O)[O-])N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)Cl

InChI

InChI=1S/C23H22ClN3O4/c1-14-18(24)4-3-16-21(14)25-11-17(23(28)29)22(16)27-8-6-26(7-9-27)12-15-2-5-19-20(10-15)31-13-30-19/h2-5,10-11H,6-9,12-13H2,1H3,(H,28,29)