ethyl 6-bromanyl-5-oxidanyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxylate

Systemtic Name: ethyl 6-bromanyl-5-oxidanyl-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxylate Openeye Name: ethyl 6-bromo-5-hydroxy-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzofuran-3-carboxylate CAS Name: 6-bromo-5-hydroxy-2-[(4-phenyl-1-piperazin-1-iumyl)methyl]-3-benzofurancarboxylic acid ethyl ester IUPAC Name: ethyl 6-bromo-5-hydroxy-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxylate Traditional Name: 6-bromo-5-hydroxy-2-[(4-phenylpiperazin-1-ium-1-yl)methyl]benzofuran-3-carboxylic acid ethyl ester Formula: C22H24BrN2O4+ MolecularWeight: 460.34096

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(OC2=CC(=C(C=C21)O)Br)C[NH+]3CCN(CC3)C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=C(OC2=CC(=C(C=C21)O)Br)C[NH+]3CCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C22H23BrN2O4/c1-2-28-22(27)21-16-12-18(26)17(23)13-19(16)29-20(21)14-24-8-10-25(11-9-24)15-6-4-3-5-7-15/h3-7,12-13,26H,2,8-11,14H2,1H3/p+1