4-[[4-[(2,5-dimethylphenyl)methyl]piperazin-1-ium-1-yl]methyl]-6-ethyl-chromen-2-one

Systemtic Name: 4-[[4-[(2,5-dimethylphenyl)methyl]piperazin-1-ium-1-yl]methyl]-6-ethyl-chromen-2-one Openeye Name: 4-[[4-[(2,5-dimethylphenyl)methyl]piperazin-1-ium-1-yl]methyl]-6-ethyl-chromen-2-one CAS Name: 4-[[4-[(2,5-dimethylphenyl)methyl]-1-piperazin-1-iumyl]methyl]-6-ethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-[(2,5-dimethylphenyl)methyl]piperazin-1-ium-1-yl]methyl]-6-ethylchromen-2-one Traditional Name: 4-[[4-(2,5-dimethylbenzyl)piperazin-1-ium-1-yl]methyl]-6-ethyl-coumarin Formula: C25H31N2O2+ MolecularWeight: 391.52584

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CC4=C(C=CC(=C4)C)C

Isomeric SMILES

CCC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)CC4=C(C=CC(=C4)C)C

InChI

InChI=1S/C25H30N2O2/c1-4-20-7-8-24-23(14-20)22(15-25(28)29-24)17-27-11-9-26(10-12-27)16-21-13-18(2)5-6-19(21)3/h5-8,13-15H,4,9-12,16-17H2,1-3H3/p+1