(E)-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)-methylsulfanyl-methanamine iodide

Systemtic Name: (E)-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)-methylsulfanyl-methanamine iodide Openeye Name: (E)-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)-methylsulfanyl-methanamine iodide CAS Name: (E)-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)-(methylthio)methanamine iodide IUPAC Name: (E)-(3,5-diphenyl-3,4-dihydropyrazol-2-ium-2-ylidene)-methylsulfanylmethanamine iodide Traditional Name: [(E)-(3,5-diphenyl-2-pyrazolin-1-ium-1-ylidene)-(methylthio)methyl]amine iodide Formula: C17H18IN3S MolecularWeight: 423.31439

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Descriptors Computed from Structure

Canonical SMILES:

CSC(=[N+]1C(CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)N.[I-]

Isomeric SMILES

CS/C(=[N+]/1\C(CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3)/N.[I-]

InChI

InChI=1S/C17H17N3S.HI/c1-21-17(18)20-16(14-10-6-3-7-11-14)12-15(19-20)13-8-4-2-5-9-13;/h2-11,16,18H,12H2,1H3;1H