6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxidanylidene-2-phenyl-chromene-5,7-diolate

Systemtic Name: 6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxidanylidene-2-phenyl-chromene-5,7-diolate Openeye Name: 6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenyl-chromene-5,7-diolate CAS Name: 6,8-bis[(3-methyl-1-piperidin-1-iumyl)methyl]-4-oxo-2-phenyl-1-benzopyran-5,7-diolate IUPAC Name: 6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-phenylchromene-5,7-diolate Traditional Name: 4-keto-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-2-phenyl-chromene-5,7-diolate Formula: C29H36N2O4 MolecularWeight: 476.60714

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)CC2=C(C(=C3C(=C2[O-])C(=O)C=C(O3)C4=CC=CC=C4)C[NH+]5CCCC(C5)C)[O-]

Isomeric SMILES

CC1CCC[NH+](C1)CC2=C(C(=C3C(=C2[O-])C(=O)C=C(O3)C4=CC=CC=C4)C[NH+]5CCCC(C5)C)[O-]

InChI

InChI=1S/C29H36N2O4/c1-19-8-6-12-30(15-19)17-22-27(33)23(18-31-13-7-9-20(2)16-31)29-26(28(22)34)24(32)14-25(35-29)21-10-4-3-5-11-21/h3-5,10-11,14,19-20,33-34H,6-9,12-13,15-18H2,1-2H3