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

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-ethyl-chromen-2-one Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-ethyl-chromen-2-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-6-ethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-ethylchromen-2-one Traditional Name: 6-ethyl-4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C24H27N2O4+ MolecularWeight: 407.48218

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C24H26N2O4/c1-2-17-3-5-21-20(11-17)19(13-24(27)30-21)15-26-9-7-25(8-10-26)14-18-4-6-22-23(12-18)29-16-28-22/h3-6,11-13H,2,7-10,14-16H2,1H3/p+1