5,7-dimethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one

Systemtic Name: 5,7-dimethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one Openeye Name: 5,7-dimethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one CAS Name: 5,7-dimethyl-4-[[4-(2-pyridin-1-iumyl)-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 5,7-dimethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]chromen-2-one Traditional Name: 5,7-dimethyl-4-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]coumarin Formula: C21H25N3O2+2 MolecularWeight: 351.4421

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C

Isomeric SMILES

CC1=CC(=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)C4=CC=CC=[NH+]4)C

InChI

InChI=1S/C21H23N3O2/c1-15-11-16(2)21-17(13-20(25)26-18(21)12-15)14-23-7-9-24(10-8-23)19-5-3-4-6-22-19/h3-6,11-13H,7-10,14H2,1-2H3/p+2