4-(4-aminophenyl)-N-butyl-2-methylsulfanyl-1H-phthalazin-2-ium-2-carboxamide

Systemtic Name: 4-(4-aminophenyl)-N-butyl-2-methylsulfanyl-1H-phthalazin-2-ium-2-carboxamide Openeye Name: 4-(4-aminophenyl)-N-butyl-2-methylsulfanyl-1H-phthalazin-2-ium-2-carboxamide CAS Name: 4-(4-aminophenyl)-N-butyl-2-(methylthio)-1H-phthalazin-2-ium-2-carboxamide IUPAC Name: 4-(4-aminophenyl)-N-butyl-2-methylsulfanyl-1H-phthalazin-2-ium-2-carboxamide Traditional Name: 4-(4-aminophenyl)-N-butyl-2-(methylthio)-1H-phthalazin-2-ium-2-carboxamide Formula: C20H25N4OS+ MolecularWeight: 369.5037

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)[N+]1(CC2=CC=CC=C2C(=N1)C3=CC=C(C=C3)N)SC

Isomeric SMILES

CCCCNC(=O)[N+]1(CC2=CC=CC=C2C(=N1)C3=CC=C(C=C3)N)SC

InChI

InChI=1S/C20H24N4OS/c1-3-4-13-22-20(25)24(26-2)14-16-7-5-6-8-18(16)19(23-24)15-9-11-17(21)12-10-15/h5-12H,3-4,13-14H2,1-2H3,(H2-,21,22,23,25)/p+1