[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(5-ethylthiophen-2-yl)quinolin-4-yl]methanone

Systemtic Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(5-ethylthiophen-2-yl)quinolin-4-yl]methanone Openeye Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(5-ethyl-2-thienyl)-4-quinolyl]methanone CAS Name: [4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-[2-(5-ethyl-2-thiophenyl)-4-quinolinyl]methanone IUPAC Name: [4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-[2-(5-ethylthiophen-2-yl)quinolin-4-yl]methanone Traditional Name: [2-(5-ethyl-2-thienyl)-4-quinolyl]-(4-piperonylpiperazin-4-ium-1-yl)methanone Formula: C28H28N3O3S+ MolecularWeight: 486.60522

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(S1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

Isomeric SMILES

CCC1=CC=C(S1)C2=NC3=CC=CC=C3C(=C2)C(=O)N4CC[NH+](CC4)CC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C28H27N3O3S/c1-2-20-8-10-27(35-20)24-16-22(21-5-3-4-6-23(21)29-24)28(32)31-13-11-30(12-14-31)17-19-7-9-25-26(15-19)34-18-33-25/h3-10,15-16H,2,11-14,17-18H2,1H3/p+1