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

Systemtic Name: 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-oxidanylidene-propyl]-4-methyl-7-oxidanyl-chromen-2-one Openeye Name: 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-oxo-propyl]-7-hydroxy-4-methyl-chromen-2-one CAS Name: 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-3-oxopropyl]-7-hydroxy-4-methyl-1-benzopyran-2-one IUPAC Name: 3-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-3-oxopropyl]-7-hydroxy-4-methylchromen-2-one Traditional Name: 7-hydroxy-3-[3-keto-3-(4-piperonylpiperazin-4-ium-1-yl)propyl]-4-methyl-coumarin Formula: C25H27N2O6+ MolecularWeight: 451.49168

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)OC2=C1C=CC(=C2)O)CCC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)O)CCC(=O)N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H26N2O6/c1-16-19-4-3-18(28)13-22(19)33-25(30)20(16)5-7-24(29)27-10-8-26(9-11-27)14-17-2-6-21-23(12-17)32-15-31-21/h2-4,6,12-13,28H,5,7-11,14-15H2,1H3/p+1