4-[[4-(4-bromophenyl)carbonylpiperazin-1-ium-1-yl]methyl]-6-methoxy-chromen-2-one

Systemtic Name: 4-[[4-(4-bromophenyl)carbonylpiperazin-1-ium-1-yl]methyl]-6-methoxy-chromen-2-one Openeye Name: 4-[[4-(4-bromobenzoyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-chromen-2-one CAS Name: 4-[[4-[(4-bromophenyl)-oxomethyl]-1-piperazin-1-iumyl]methyl]-6-methoxy-1-benzopyran-2-one IUPAC Name: 4-[[4-(4-bromobenzoyl)piperazin-1-ium-1-yl]methyl]-6-methoxychromen-2-one Traditional Name: 4-[[4-(4-bromobenzoyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-coumarin Formula: C22H22BrN2O4+ MolecularWeight: 458.32508

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)C(=O)C4=CC=C(C=C4)Br

Isomeric SMILES

COC1=CC2=C(C=C1)OC(=O)C=C2C[NH+]3CCN(CC3)C(=O)C4=CC=C(C=C4)Br

InChI

InChI=1S/C22H21BrN2O4/c1-28-18-6-7-20-19(13-18)16(12-21(26)29-20)14-24-8-10-25(11-9-24)22(27)15-2-4-17(23)5-3-15/h2-7,12-13H,8-11,14H2,1H3/p+1