2-(5-azanylpyridin-2-yl)-2-tert-butyl-4-chloranyl-5-(phenylmethylsulfanyl)pyridazin-2-ium-3-one

Systemtic Name: 2-(5-azanylpyridin-2-yl)-2-tert-butyl-4-chloranyl-5-(phenylmethylsulfanyl)pyridazin-2-ium-3-one Openeye Name: 2-(5-amino-2-pyridyl)-5-benzylsulfanyl-2-tert-butyl-4-chloro-pyridazin-2-ium-3-one CAS Name: 2-(5-amino-2-pyridinyl)-2-tert-butyl-4-chloro-5-(phenylmethylthio)-3-pyridazin-2-iumone IUPAC Name: 2-(5-aminopyridin-2-yl)-5-benzylsulfanyl-2-tert-butyl-4-chloropyridazin-2-ium-3-one Traditional Name: 2-(5-amino-2-pyridyl)-5-(benzylthio)-2-tert-butyl-4-chloro-pyridazin-2-ium-3-one Formula: C20H22ClN4OS+ MolecularWeight: 401.93288

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)[N+]1(C(=O)C(=C(C=N1)SCC2=CC=CC=C2)Cl)C3=NC=C(C=C3)N

Isomeric SMILES

CC(C)(C)[N+]1(C(=O)C(=C(C=N1)SCC2=CC=CC=C2)Cl)C3=NC=C(C=C3)N

InChI

InChI=1S/C20H22ClN4OS/c1-20(2,3)25(17-10-9-15(22)11-23-17)19(26)18(21)16(12-24-25)27-13-14-7-5-4-6-8-14/h4-12H,13,22H2,1-3H3/q+1