1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione

Systemtic Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione Openeye Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethyl-3-thienyl)butane-1,4-dione CAS Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-4-(2,5-dimethyl-3-thiophenyl)butane-1,4-dione IUPAC Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione Traditional Name: 1-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(2,5-dimethyl-3-thienyl)butane-1,4-dione Formula: C23H29N2O3S+ MolecularWeight: 413.55296

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)C)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

Isomeric SMILES

CC1=CC(=C(S1)C)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4

InChI

InChI=1S/C23H28N2O3S/c1-16-13-20(17(2)29-16)21(26)4-6-23(27)25-10-8-24(9-11-25)15-18-3-5-22-19(14-18)7-12-28-22/h3,5,13-14H,4,6-12,15H2,1-2H3/p+1