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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C(=C1Cl)C)C(=CC(=O)O2)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CC1=CC2=C(C(=C1Cl)C)C(=CC(=O)O2)C[NH+]3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

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