4-[1-azanyl-4-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-3H-phthalazin-2-ium-2-yl]butanoic acid bromide

Systemtic Name: 4-[1-azanyl-4-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-3H-phthalazin-2-ium-2-yl]butanoic acid bromide Openeye Name: 4-[1-amino-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-3H-phthalazin-2-ium-2-yl]butanoic acid bromide CAS Name: 4-[1-amino-4-(4-oxo-1-cyclohexa-2,5-dienylidene)-3H-phthalazin-2-ium-2-yl]butanoic acid bromide IUPAC Name: 4-[1-amino-4-(4-oxocyclohexa-2,5-dien-1-ylidene)-3H-phthalazin-2-ium-2-yl]butanoic acid bromide Traditional Name: 4-[1-amino-4-(4-ketocyclohexa-2,5-dien-1-ylidene)-3H-phthalazin-2-ium-2-yl]butyric acid bromide Formula: C18H18BrN3O3 MolecularWeight: 404.25782

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=C3C=CC(=O)C=C3)N[N+](=C2N)CCCC(=O)O.[Br-]

Isomeric SMILES

C1=CC=C2C(=C1)C(=C3C=CC(=O)C=C3)N[N+](=C2N)CCCC(=O)O.[Br-]

InChI

InChI=1S/C18H17N3O3.BrH/c19-18-15-5-2-1-4-14(15)17(12-7-9-13(22)10-8-12)20-21(18)11-3-6-16(23)24;/h1-2,4-5,7-10,19H,3,6,11H2,(H2,20,22,23,24);1H