4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-ethoxy-chromen-2-one

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-ethoxy-chromen-2-one Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-ethoxy-chromen-2-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-6-ethoxy-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-ethoxychromen-2-one Traditional Name: 6-ethoxy-4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C24H27N2O5+ MolecularWeight: 423.48158

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCOC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H26N2O5/c1-2-28-19-4-6-21-20(13-19)18(12-24(27)31-21)15-26-9-7-25(8-10-26)14-17-3-5-22-23(11-17)30-16-29-22/h3-6,11-13H,2,7-10,14-16H2,1H3/p+1