4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5,7,8-trimethyl-chromen-2-one

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5,7,8-trimethyl-chromen-2-one Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5,7,8-trimethyl-chromen-2-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazine-1,4-diiumyl]methyl]-5,7,8-trimethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-5,7,8-trimethylchromen-2-one Traditional Name: 5,7,8-trimethyl-4-[(4-piperonylpiperazine-1,4-diium-1-yl)methyl]coumarin Formula: C25H30N2O4+2 MolecularWeight: 422.5167

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C2=C1C(=CC(=O)O2)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)C)C

Isomeric SMILES

CC1=CC(=C(C2=C1C(=CC(=O)O2)C[NH+]3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)C)C

InChI

InChI=1S/C25H28N2O4/c1-16-10-17(2)24-20(12-23(28)31-25(24)18(16)3)14-27-8-6-26(7-9-27)13-19-4-5-21-22(11-19)30-15-29-21/h4-5,10-12H,6-9,13-15H2,1-3H3/p+2