4-[2-[3-[(3-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methylamino]pyridin-1-ium-1-yl]ethanoylamino]benzoic acid

Systemtic Name: 4-[2-[3-[(3-bromanyl-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)methylamino]pyridin-1-ium-1-yl]ethanoylamino]benzoic acid Openeye Name: 4-[[2-[3-[(3-bromo-6-oxo-cyclohexa-2,4-dien-1-ylidene)methylamino]pyridin-1-ium-1-yl]acetyl]amino]benzoic acid CAS Name: 4-[[2-[3-[(3-bromo-6-oxo-1-cyclohexa-2,4-dienylidene)methylamino]-1-pyridin-1-iumyl]-1-oxoethyl]amino]benzoic acid IUPAC Name: 4-[[2-[3-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]pyridin-1-ium-1-yl]acetyl]amino]benzoic acid Traditional Name: 4-[[2-[3-[(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)methylamino]pyridin-1-ium-1-yl]acetyl]amino]benzoic acid Formula: C21H17BrN3O4+ MolecularWeight: 455.28138

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C[N+](=C1)CC(=O)NC2=CC=C(C=C2)C(=O)O)NC=C3C=C(C=CC3=O)Br

Isomeric SMILES

C1=CC(=C[N+](=C1)CC(=O)NC2=CC=C(C=C2)C(=O)O)NC=C3C=C(C=CC3=O)Br

InChI

InChI=1S/C21H16BrN3O4/c22-16-5-8-19(26)15(10-16)11-23-18-2-1-9-25(12-18)13-20(27)24-17-6-3-14(4-7-17)21(28)29/h1-12H,13H2,(H2-,23,24,26,27,28,29)/p+1