3,4-dimethyl-7-[(2S)-2-oxidanyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propoxy]chromen-2-one

Systemtic Name: 3,4-dimethyl-7-[(2S)-2-oxidanyl-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propoxy]chromen-2-one Openeye Name: 7-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propoxy]-3,4-dimethyl-chromen-2-one CAS Name: 7-[(2S)-2-hydroxy-3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]propoxy]-3,4-dimethyl-1-benzopyran-2-one IUPAC Name: 7-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one Traditional Name: 7-[(2S)-2-hydroxy-3-(4-pyridin-1-ium-2-ylpiperazino)propoxy]-3,4-dimethyl-coumarin Formula: C23H28N3O4+ MolecularWeight: 410.48612

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(CN3CCN(CC3)C4=CC=CC=[NH+]4)O)C

Isomeric SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OC[C@H](CN3CCN(CC3)C4=CC=CC=[NH+]4)O)C

InChI

InChI=1S/C23H27N3O4/c1-16-17(2)23(28)30-21-13-19(6-7-20(16)21)29-15-18(27)14-25-9-11-26(12-10-25)22-5-3-4-8-24-22/h3-8,13,18,27H,9-12,14-15H2,1-2H3/p+1/t18-/m0/s1