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

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]-6-chloranyl-7-oxidanyl-chromen-2-one Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]-6-chloro-7-hydroxy-chromen-2-one CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]methyl]-6-chloro-7-hydroxy-1-benzopyran-2-one IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]methyl]-6-chloro-7-hydroxychromen-2-one Traditional Name: 6-chloro-7-hydroxy-4-[(4-piperonylpiperazin-4-ium-1-yl)methyl]coumarin Formula: C22H22ClN2O5+ MolecularWeight: 429.87348

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC4=CC(=O)OC5=CC(=C(C=C45)Cl)O

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)CC4=CC(=O)OC5=CC(=C(C=C45)Cl)O

InChI

InChI=1S/C22H21ClN2O5/c23-17-9-16-15(8-22(27)30-20(16)10-18(17)26)12-25-5-3-24(4-6-25)11-14-1-2-19-21(7-14)29-13-28-19/h1-2,7-10,26H,3-6,11-13H2/p+1