1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)-2,3-dipyridin-2-yl-cyclopenta-2,4-dien-1-ylidene]pyridine iodide hydrate

Systemtic Name: 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)-2,3-dipyridin-2-yl-cyclopenta-2,4-dien-1-ylidene]pyridine iodide hydrate Openeye Name: 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)-2,3-bis(2-pyridyl)cyclopenta-2,4-dien-1-ylidene]pyridine iodide hydrate CAS Name: 1-methyl-4-[4-(1-methyl-4-pyridin-1-iumyl)-2,3-bis(2-pyridinyl)-1-cyclopenta-2,4-dienylidene]pyridine iodide hydrate IUPAC Name: 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)-2,3-dipyridin-2-ylcyclopenta-2,4-dien-1-ylidene]pyridine iodide hydrate Traditional Name: 1-methyl-4-[4-(1-methylpyridin-1-ium-4-yl)-2,3-bis(2-pyridyl)cyclopenta-2,4-dien-1-ylidene]pyridine iodide hydrate Formula: C27H25IN4O MolecularWeight: 548.41807

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=CC(=C2C=C(C(=C2C3=CC=CC=N3)C4=CC=CC=N4)C5=CC=[N+](C=C5)C)C=C1.O.[I-]

Isomeric SMILES

CN1C=CC(=C2C=C(C(=C2C3=CC=CC=N3)C4=CC=CC=N4)C5=CC=[N+](C=C5)C)C=C1.O.[I-]

InChI

InChI=1S/C27H23N4.HI.H2O/c1-30-15-9-20(10-16-30)22-19-23(21-11-17-31(2)18-12-21)27(25-8-4-6-14-29-25)26(22)24-7-3-5-13-28-24;;/h3-19H,1-2H3;1H;1H2/q+1;;/p-1