4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6,7-bis(oxidanyl)chromen-2-one

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6,7-bis(oxidanyl)chromen-2-one Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydroxy-chromen-2-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-6,7-dihydroxy-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6,7-dihydroxychromen-2-one Traditional Name: 6,7-dihydroxy-4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C22H23N2O6+ MolecularWeight: 411.42782

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=O)OC3=CC(=C(C=C23)O)O)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=O)OC3=CC(=C(C=C23)O)O)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H22N2O6/c25-17-9-16-15(8-22(27)30-20(16)10-18(17)26)12-24-5-3-23(4-6-24)11-14-1-2-19-21(7-14)29-13-28-19/h1-2,7-10,25-26H,3-6,11-13H2/p+1