ethyl 4-[3-azanyl-4-[(4-bromophenyl)methylidene]-1H-isoquinolin-2-ium-2-yl]benzoate

Systemtic Name: ethyl 4-[3-azanyl-4-[(4-bromophenyl)methylidene]-1H-isoquinolin-2-ium-2-yl]benzoate Openeye Name: ethyl 4-[3-amino-4-[(4-bromophenyl)methylene]-1H-isoquinolin-2-ium-2-yl]benzoate CAS Name: 4-[3-amino-4-[(4-bromophenyl)methylidene]-1H-isoquinolin-2-ium-2-yl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[3-amino-4-[(4-bromophenyl)methylidene]-1H-isoquinolin-2-ium-2-yl]benzoate Traditional Name: 4-[3-amino-4-(4-bromobenzylidene)-1H-isoquinolin-2-ium-2-yl]benzoic acid ethyl ester Formula: C25H22BrN2O2+ MolecularWeight: 462.35838

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)[N+]2=C(C(=CC3=CC=C(C=C3)Br)C4=CC=CC=C4C2)N

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)[N+]2=C(C(=CC3=CC=C(C=C3)Br)C4=CC=CC=C4C2)N

InChI

InChI=1S/C25H21BrN2O2/c1-2-30-25(29)18-9-13-21(14-10-18)28-16-19-5-3-4-6-22(19)23(24(28)27)15-17-7-11-20(26)12-8-17/h3-15,27H,2,16H2,1H3/p+1