(2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromanyl-1-benzofuran-2-yl)methylidene]-4-methyl-3-oxidanylidene-1-benzofuran-6-olate

Systemtic Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromanyl-1-benzofuran-2-yl)methylidene]-4-methyl-3-oxidanylidene-1-benzofuran-6-olate Openeye Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromobenzofuran-2-yl)methylene]-4-methyl-3-oxo-benzofuran-6-olate CAS Name: (2Z)-7-(1-azepan-1-iumylmethyl)-2-[(5-bromo-2-benzofuranyl)methylidene]-4-methyl-3-oxo-6-benzofuranolate IUPAC Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromo-1-benzofuran-2-yl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-olate Traditional Name: (2Z)-7-(azepan-1-ium-1-ylmethyl)-2-[(5-bromobenzofuran-2-yl)methylene]-3-keto-4-methyl-coumaran-6-olate Formula: C25H24BrNO4 MolecularWeight: 482.36636

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C2=C1C(=O)C(=CC3=CC4=C(O3)C=CC(=C4)Br)O2)C[NH+]5CCCCCC5)[O-]

Isomeric SMILES

CC1=CC(=C(C2=C1C(=O)/C(=C/C3=CC4=C(O3)C=CC(=C4)Br)/O2)C[NH+]5CCCCCC5)[O-]

InChI

InChI=1S/C25H24BrNO4/c1-15-10-20(28)19(14-27-8-4-2-3-5-9-27)25-23(15)24(29)22(31-25)13-18-12-16-11-17(26)6-7-21(16)30-18/h6-7,10-13,28H,2-5,8-9,14H2,1H3/b22-13-