7-[(2S)-3-(4-ethanoylpiperazin-1-ium-1-yl)-2-oxidanyl-propoxy]-4-methyl-3-(phenylmethyl)chromen-2-one

Systemtic Name: 7-[(2S)-3-(4-ethanoylpiperazin-1-ium-1-yl)-2-oxidanyl-propoxy]-4-methyl-3-(phenylmethyl)chromen-2-one Openeye Name: 7-[(2S)-3-(4-acetylpiperazin-1-ium-1-yl)-2-hydroxy-propoxy]-3-benzyl-4-methyl-chromen-2-one CAS Name: 7-[(2S)-3-(4-acetyl-1-piperazin-1-iumyl)-2-hydroxypropoxy]-4-methyl-3-(phenylmethyl)-1-benzopyran-2-one IUPAC Name: 7-[(2S)-3-(4-acetylpiperazin-1-ium-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one Traditional Name: 7-[(2S)-3-(4-acetylpiperazin-1-ium-1-yl)-2-hydroxy-propoxy]-3-benzyl-4-methyl-coumarin Formula: C26H31N2O5+ MolecularWeight: 451.53474

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(C[NH+]3CCN(CC3)C(=O)C)O)CC4=CC=CC=C4

Isomeric SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OC[C@H](C[NH+]3CCN(CC3)C(=O)C)O)CC4=CC=CC=C4

InChI

InChI=1S/C26H30N2O5/c1-18-23-9-8-22(32-17-21(30)16-27-10-12-28(13-11-27)19(2)29)15-25(23)33-26(31)24(18)14-20-6-4-3-5-7-20/h3-9,15,21,30H,10-14,16-17H2,1-2H3/p+1/t21-/m0/s1