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

Systemtic Name: 4-[[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-6-ethyl-chromen-2-one Openeye Name: 4-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-6-ethyl-chromen-2-one CAS Name: 4-[[4-(5-chloro-2-methylphenyl)-1-piperazin-1-iumyl]methyl]-6-ethyl-1-benzopyran-2-one IUPAC Name: 4-[[4-(5-chloro-2-methylphenyl)piperazin-1-ium-1-yl]methyl]-6-ethylchromen-2-one Traditional Name: 4-[[4-(5-chloro-2-methyl-phenyl)piperazin-1-ium-1-yl]methyl]-6-ethyl-coumarin Formula: C23H26ClN2O2+ MolecularWeight: 397.91774

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H25ClN2O2/c1-3-17-5-7-22-20(12-17)18(13-23(27)28-22)15-25-8-10-26(11-9-25)21-14-19(24)6-4-16(21)2/h4-7,12-14H,3,8-11,15H2,1-2H3/p+1