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

Systemtic Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylchromen-2-one Openeye Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-2-one CAS Name: 3-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]-1-benzopyran-2-one IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-2-one Traditional Name: 3-(4-piperonylpiperazin-4-ium-1-carbonyl)coumarin Formula: C22H21N2O5+ MolecularWeight: 393.41254

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC5=CC=CC=C5OC4=O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C(=O)C4=CC5=CC=CC=C5OC4=O

InChI

InChI=1S/C22H20N2O5/c25-21(17-12-16-3-1-2-4-18(16)29-22(17)26)24-9-7-23(8-10-24)13-15-5-6-19-20(11-15)28-14-27-19/h1-6,11-12H,7-10,13-14H2/p+1