4-[[4-(4-ethanoylphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-yl-chromen-2-one

Systemtic Name: 4-[[4-(4-ethanoylphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-yl-chromen-2-one Openeye Name: 4-[[4-(4-acetylphenyl)piperazin-1-ium-1-yl]methyl]-6-isopropyl-7-methyl-chromen-2-one CAS Name: 4-[[4-(4-acetylphenyl)-1-piperazin-1-iumyl]methyl]-7-methyl-6-propan-2-yl-1-benzopyran-2-one IUPAC Name: 4-[[4-(4-acetylphenyl)piperazin-1-ium-1-yl]methyl]-7-methyl-6-propan-2-ylchromen-2-one Traditional Name: 4-[[4-(4-acetylphenyl)piperazin-1-ium-1-yl]methyl]-6-isopropyl-7-methyl-coumarin Formula: C26H31N2O3+ MolecularWeight: 419.53594

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H30N2O3/c1-17(2)23-15-24-21(14-26(30)31-25(24)13-18(23)3)16-27-9-11-28(12-10-27)22-7-5-20(6-8-22)19(4)29/h5-8,13-15,17H,9-12,16H2,1-4H3/p+1