bis[2-[(1-methylpiperidin-1-ium-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-yl]methanone diiodide

Systemtic Name: bis[2-[(1-methylpiperidin-1-ium-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-yl]methanone diiodide Openeye Name: bis[2-[(1-methylpiperidin-1-ium-1-yl)methyl]-2,3-dihydrobenzofuran-5-yl]methanone diiodide CAS Name: bis[2-[(1-methyl-1-piperidin-1-iumyl)methyl]-2,3-dihydrobenzofuran-5-yl]methanone diiodide IUPAC Name: bis[2-[(1-methylpiperidin-1-ium-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-yl]methanone diiodide Traditional Name: bis[2-[(1-methylpiperidin-1-ium-1-yl)methyl]coumaran-5-yl]methanone diiodide Formula: C31H42I2N2O3 MolecularWeight: 744.48572

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCCC1)CC2CC3=C(O2)C=CC(=C3)C(=O)C4=CC5=C(C=C4)OC(C5)C[N+]6(CCCCC6)C.[I-].[I-]

Isomeric SMILES

C[N+]1(CCCCC1)CC2CC3=C(O2)C=CC(=C3)C(=O)C4=CC5=C(C=C4)OC(C5)C[N+]6(CCCCC6)C.[I-].[I-]

InChI

InChI=1S/C31H42N2O3.2HI/c1-32(13-5-3-6-14-32)21-27-19-25-17-23(9-11-29(25)35-27)31(34)24-10-12-30-26(18-24)20-28(36-30)22-33(2)15-7-4-8-16-33;;/h9-12,17-18,27-28H,3-8,13-16,19-22H2,1-2H3;2*1H/q+2;;/p-2