6-chloranyl-7-ethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 6-chloranyl-7-ethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 6-chloro-7-ethyl-4-[[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]methyl]chromen-2-one CAS Name: 6-chloro-7-ethyl-4-[[4-(2-pyridinylmethyl)-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 6-chloro-7-ethyl-4-[[4-(pyridin-2-ylmethyl)piperazin-1-ium-1-yl]methyl]chromen-2-one Traditional Name: 6-chloro-7-ethyl-4-[[4-(2-pyridylmethyl)piperazin-1-ium-1-yl]methyl]coumarin Formula: C22H25ClN3O2+ MolecularWeight: 398.9058

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)CC4=CC=CC=N4)Cl

Isomeric SMILES

CCC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)CC4=CC=CC=N4)Cl

InChI

InChI=1S/C22H24ClN3O2/c1-2-16-11-21-19(13-20(16)23)17(12-22(27)28-21)14-25-7-9-26(10-8-25)15-18-5-3-4-6-24-18/h3-6,11-13H,2,7-10,14-15H2,1H3/p+1