8-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-3-methyl-quinoline

Systemtic Name: 8-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-3-methyl-quinoline Openeye Name: 8-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-3-methyl-quinoline CAS Name: 8-[[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]sulfonyl]-3-methylquinoline IUPAC Name: 8-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-3-methylquinoline Traditional Name: 8-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]sulfonyl-3-methyl-quinoline Formula: C23H26N3O3S+ MolecularWeight: 424.53584

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CN=C2C(=C1)C=CC=C2S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

Isomeric SMILES

CC1=CN=C2C(=C1)C=CC=C2S(=O)(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

InChI

InChI=1S/C23H25N3O3S/c1-17-13-20-3-2-4-22(23(20)24-15-17)30(27,28)26-10-8-25(9-11-26)16-18-5-6-21-19(14-18)7-12-29-21/h2-6,13-15H,7-12,16H2,1H3/p+1