6-bromanyl-8-methoxy-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-chromen-2-one

Systemtic Name: 6-bromanyl-8-methoxy-3-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-chromen-2-one Openeye Name: 3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-bromo-8-methoxy-chromen-2-one CAS Name: 6-bromo-8-methoxy-3-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-bromo-8-methoxychromen-2-one Traditional Name: 3-(4-benzylpiperazin-4-ium-1-carbonyl)-6-bromo-8-methoxy-coumarin Formula: C22H22BrN2O4+ MolecularWeight: 458.32508

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C2C(=CC(=C1)Br)C=C(C(=O)O2)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

COC1=C2C(=CC(=C1)Br)C=C(C(=O)O2)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

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