methyl 2-(7-bromanyl-4-oxidanidyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-4-ium-1-yl)ethanoate

Systemtic Name: methyl 2-(7-bromanyl-4-oxidanidyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiazepin-4-ium-1-yl)ethanoate Openeye Name: methyl 2-(7-bromo-4-oxido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-1-yl)acetate CAS Name: 2-(7-bromo-4-oxido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-1-yl)acetic acid methyl ester IUPAC Name: methyl 2-(7-bromo-4-oxido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-1-yl)acetate Traditional Name: 2-(7-bromo-2-keto-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-1-yl)acetic acid methyl ester Formula: C18H15BrN2O4 MolecularWeight: 403.2267

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN1C(=O)C[N+](=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3)[O-]

Isomeric SMILES

COC(=O)CN1C(=O)C[N+](=C(C2=C1C=CC(=C2)Br)C3=CC=CC=C3)[O-]

InChI

InChI=1S/C18H15BrN2O4/c1-25-17(23)11-20-15-8-7-13(19)9-14(15)18(21(24)10-16(20)22)12-5-3-2-4-6-12/h2-9H,10-11H2,1H3