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

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-7-methyl-chromen-2-one Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-7-methyl-chromen-2-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-7-methyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one Traditional Name: 7-methyl-4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C23H25N2O4+ MolecularWeight: 393.4556

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC2=C(C=C1)C(=CC(=O)O2)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C23H24N2O4/c1-16-2-4-19-18(12-23(26)29-21(19)10-16)14-25-8-6-24(7-9-25)13-17-3-5-20-22(11-17)28-15-27-20/h2-5,10-12H,6-9,13-15H2,1H3/p+1