4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-chloranyl-7-ethyl-chromen-2-one

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-chloranyl-7-ethyl-chromen-2-one Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-chloro-7-ethyl-chromen-2-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-1-iumyl]methyl]-6-chloro-7-ethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-ium-1-yl]methyl]-6-chloro-7-ethylchromen-2-one Traditional Name: 6-chloro-7-ethyl-4-[(4-piperonylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C24H26ClN2O4+ MolecularWeight: 441.92724

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5)Cl

Isomeric SMILES

CCC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5)Cl

InChI

InChI=1S/C24H25ClN2O4/c1-2-17-10-22-19(12-20(17)25)18(11-24(28)31-22)14-27-7-5-26(6-8-27)13-16-3-4-21-23(9-16)30-15-29-21/h3-4,9-12H,2,5-8,13-15H2,1H3/p+1