6-methyl-4-[[4-(2-pyridin-4-ylethyl)piperazin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 6-methyl-4-[[4-(2-pyridin-4-ylethyl)piperazin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 6-methyl-4-[[4-[2-(4-pyridyl)ethyl]piperazin-1-ium-1-yl]methyl]chromen-2-one CAS Name: 6-methyl-4-[[4-(2-pyridin-4-ylethyl)-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 6-methyl-4-[[4-(2-pyridin-4-ylethyl)piperazin-1-ium-1-yl]methyl]chromen-2-one Traditional Name: 6-methyl-4-[[4-[2-(4-pyridyl)ethyl]piperazin-1-ium-1-yl]methyl]coumarin Formula: C22H26N3O2+ MolecularWeight: 364.46074

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CCC4=CC=NC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CCC4=CC=NC=C4

InChI

InChI=1S/C22H25N3O2/c1-17-2-3-21-20(14-17)19(15-22(26)27-21)16-25-12-10-24(11-13-25)9-6-18-4-7-23-8-5-18/h2-5,7-8,14-15H,6,9-13,16H2,1H3/p+1