(3R)-1-[2-[3-[bis(azanyl)methylidene]-6-oxidanylidene-cyclohexa-1,4-dien-1-yl]oxy-3,5-bis(fluoranyl)-6-[3-(3-methyl-1H-imidazol-3-ium-2-yl)phenoxy]pyridin-4-yl]piperidine-3-carboxylic acid

Systemtic Name: (3R)-1-[2-[3-[bis(azanyl)methylidene]-6-oxidanylidene-cyclohexa-1,4-dien-1-yl]oxy-3,5-bis(fluoranyl)-6-[3-(3-methyl-1H-imidazol-3-ium-2-yl)phenoxy]pyridin-4-yl]piperidine-3-carboxylic acid Openeye Name: (3R)-1-[2-[3-(diaminomethylene)-6-oxo-cyclohexa-1,4-dien-1-yl]oxy-3,5-difluoro-6-[3-(3-methyl-1H-imidazol-3-ium-2-yl)phenoxy]-4-pyridyl]piperidine-3-carboxylic acid CAS Name: (3R)-1-[2-[[3-(diaminomethylidene)-6-oxo-1-cyclohexa-1,4-dienyl]oxy]-3,5-difluoro-6-[3-(3-methyl-1H-imidazol-3-ium-2-yl)phenoxy]-4-pyridinyl]-3-piperidinecarboxylic acid IUPAC Name: (3R)-1-[2-[3-(diaminomethylidene)-6-oxocyclohexa-1,4-dien-1-yl]oxy-3,5-difluoro-6-[3-(3-methyl-1H-imidazol-3-ium-2-yl)phenoxy]pyridin-4-yl]piperidine-3-carboxylic acid Traditional Name: (3R)-1-[2-[3-(diaminomethylene)-6-keto-cyclohexa-1,4-dien-1-yl]oxy-3,5-difluoro-6-[3-(3-methyl-1H-imidazol-3-ium-2-yl)phenoxy]-4-pyridyl]nipecotic acid Formula: C28H27F2N6O5+ MolecularWeight: 565.547986

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C(NC=C1)C2=CC(=CC=C2)OC3=NC(=C(C(=C3F)N4CCCC(C4)C(=O)O)F)OC5=CC(=C(N)N)C=CC5=O

Isomeric SMILES

C[N+]1=C(NC=C1)C2=CC(=CC=C2)OC3=NC(=C(C(=C3F)N4CCC[C@H](C4)C(=O)O)F)OC5=CC(=C(N)N)C=CC5=O

InChI

InChI=1S/C28H26F2N6O5/c1-35-11-9-33-25(35)16-4-2-6-18(12-16)40-26-21(29)23(36-10-3-5-17(14-36)28(38)39)22(30)27(34-26)41-20-13-15(24(31)32)7-8-19(20)37/h2,4,6-9,11-13,17H,3,5,10,14H2,1H3,(H5,31,32,37,38,39)/p+1/t17-/m1/s1