3,4-dimethyl-7-[(2S)-2-oxidanyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propoxy]chromen-2-one

Systemtic Name: 3,4-dimethyl-7-[(2S)-2-oxidanyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propoxy]chromen-2-one Openeye Name: 7-[(2S)-3-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]-2-hydroxy-propoxy]-3,4-dimethyl-chromen-2-one CAS Name: 7-[(2S)-2-hydroxy-3-[4-[(E)-3-phenylprop-2-enyl]-1-piperazin-4-iumyl]propoxy]-3,4-dimethyl-1-benzopyran-2-one IUPAC Name: 7-[(2S)-2-hydroxy-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-4-ium-1-yl]propoxy]-3,4-dimethylchromen-2-one Traditional Name: 7-[(2S)-3-[4-[(E)-cinnamyl]piperazin-4-ium-1-yl]-2-hydroxy-propoxy]-3,4-dimethyl-coumarin Formula: C27H33N2O4+ MolecularWeight: 449.56192

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(CN3CC[NH+](CC3)CC=CC4=CC=CC=C4)O)C

Isomeric SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OC[C@H](CN3CC[NH+](CC3)C/C=C/C4=CC=CC=C4)O)C

InChI

InChI=1S/C27H32N2O4/c1-20-21(2)27(31)33-26-17-24(10-11-25(20)26)32-19-23(30)18-29-15-13-28(14-16-29)12-6-9-22-7-4-3-5-8-22/h3-11,17,23,30H,12-16,18-19H2,1-2H3/p+1/b9-6+/t23-/m0/s1