3-(4-tert-butylphenoxy)-7-[(2S)-3-(4-methylpiperazin-4-ium-1-yl)-2-oxidanyl-propoxy]chromen-4-one

Systemtic Name: 3-(4-tert-butylphenoxy)-7-[(2S)-3-(4-methylpiperazin-4-ium-1-yl)-2-oxidanyl-propoxy]chromen-4-one Openeye Name: 3-(4-tert-butylphenoxy)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]chromen-4-one CAS Name: 3-(4-tert-butylphenoxy)-7-[(2S)-2-hydroxy-3-(4-methyl-1-piperazin-4-iumyl)propoxy]-1-benzopyran-4-one IUPAC Name: 3-(4-tert-butylphenoxy)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]chromen-4-one Traditional Name: 3-(4-tert-butylphenoxy)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-4-ium-1-yl)propoxy]chromone Formula: C27H35N2O5+ MolecularWeight: 467.5772

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OCC(CN4CC[NH+](CC4)C)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)OC[C@H](CN4CC[NH+](CC4)C)O

InChI

InChI=1S/C27H34N2O5/c1-27(2,3)19-5-7-21(8-6-19)34-25-18-33-24-15-22(9-10-23(24)26(25)31)32-17-20(30)16-29-13-11-28(4)12-14-29/h5-10,15,18,20,30H,11-14,16-17H2,1-4H3/p+1/t20-/m0/s1