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

Systemtic Name: 4-(4-aminophenyl)-N-butyl-1-methyl-2-methylsulfanyl-1H-phthalazin-2-ium-2-carboxamide Openeye Name: 4-(4-aminophenyl)-N-butyl-1-methyl-2-methylsulfanyl-1H-phthalazin-2-ium-2-carboxamide CAS Name: 4-(4-aminophenyl)-N-butyl-1-methyl-2-(methylthio)-1H-phthalazin-2-ium-2-carboxamide IUPAC Name: 4-(4-aminophenyl)-N-butyl-1-methyl-2-methylsulfanyl-1H-phthalazin-2-ium-2-carboxamide Traditional Name: 4-(4-aminophenyl)-N-butyl-1-methyl-2-(methylthio)-1H-phthalazin-2-ium-2-carboxamide Formula: C21H27N4OS+ MolecularWeight: 383.53028

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)[N+]1(C(C2=CC=CC=C2C(=N1)C3=CC=C(C=C3)N)C)SC

Isomeric SMILES

CCCCNC(=O)[N+]1(C(C2=CC=CC=C2C(=N1)C3=CC=C(C=C3)N)C)SC

InChI

InChI=1S/C21H26N4OS/c1-4-5-14-23-21(26)25(27-3)15(2)18-8-6-7-9-19(18)20(24-25)16-10-12-17(22)13-11-16/h6-13,15H,4-5,14H2,1-3H3,(H2-,22,23,24,26)/p+1