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

Systemtic Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione Openeye Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione CAS Name: 1-[4-(2,3-dihydrobenzofuran-5-ylmethyl)-1-piperazin-4-iumyl]-4-(3,4-dimethylphenyl)butane-1,4-dione IUPAC Name: 1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione Traditional Name: 1-[4-(coumaran-5-ylmethyl)piperazin-4-ium-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione Formula: C25H31N2O3+ MolecularWeight: 407.52524

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)CCC(=O)N2CC[NH+](CC2)CC3=CC4=C(C=C3)OCC4)C

InChI

InChI=1S/C25H30N2O3/c1-18-3-5-21(15-19(18)2)23(28)6-8-25(29)27-12-10-26(11-13-27)17-20-4-7-24-22(16-20)9-14-30-24/h3-5,7,15-16H,6,8-14,17H2,1-2H3/p+1