3-(3,4-dimethoxyphenyl)-7-oxidanyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 3-(3,4-dimethoxyphenyl)-7-oxidanyl-8-[[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-(3-pyridyl)piperidin-1-ium-1-yl]methyl]chromen-2-one CAS Name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-(3-pyridinyl)-1-piperidin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-ium-1-yl]methyl]chromen-2-one Traditional Name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-(3-pyridyl)piperidin-1-ium-1-yl]methyl]coumarin Formula: C28H29N2O5+ MolecularWeight: 473.54026

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=CC3=C(C(=C(C=C3)O)C[NH+]4CCCCC4C5=CN=CC=C5)OC2=O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=CC3=C(C(=C(C=C3)O)C[NH+]4CCCC[C@H]4C5=CN=CC=C5)OC2=O)OC

InChI

InChI=1S/C28H28N2O5/c1-33-25-11-9-18(15-26(25)34-2)21-14-19-8-10-24(31)22(27(19)35-28(21)32)17-30-13-4-3-7-23(30)20-6-5-12-29-16-20/h5-6,8-12,14-16,23,31H,3-4,7,13,17H2,1-2H3/p+1/t23-/m0/s1