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

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-oxidanyl-chromen-2-one Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-hydroxy-chromen-2-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-6-hydroxy-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-hydroxychromen-2-one Traditional Name: 6-hydroxy-4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C22H23N2O5+ MolecularWeight: 395.42842

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC(=O)OC3=C2C=C(C=C3)O)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC(=O)OC3=C2C=C(C=C3)O)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C22H22N2O5/c25-17-2-4-19-18(11-17)16(10-22(26)29-19)13-24-7-5-23(6-8-24)12-15-1-3-20-21(9-15)28-14-27-20/h1-4,9-11,25H,5-8,12-14H2/p+1