1-methyl-2-(2-oxidanylidenehexylsulfanyl)-3-phenyl-quinazolin-1-ium-4-one bromide

Systemtic Name: 1-methyl-2-(2-oxidanylidenehexylsulfanyl)-3-phenyl-quinazolin-1-ium-4-one bromide Openeye Name: 1-methyl-2-(2-oxohexylsulfanyl)-3-phenyl-quinazolin-1-ium-4-one bromide CAS Name: 1-methyl-2-(2-oxohexylthio)-3-phenyl-4-quinazolin-1-iumone bromide IUPAC Name: 1-methyl-2-(2-oxohexylsulfanyl)-3-phenylquinazolin-1-ium-4-one bromide Traditional Name: 2-(2-ketohexylthio)-1-methyl-3-phenyl-quinazolin-1-ium-4-one bromide Formula: C21H23BrN2O2S MolecularWeight: 447.38852

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)CSC1=[N+](C2=CC=CC=C2C(=O)N1C3=CC=CC=C3)C.[Br-]

Isomeric SMILES

CCCCC(=O)CSC1=[N+](C2=CC=CC=C2C(=O)N1C3=CC=CC=C3)C.[Br-]

InChI

InChI=1S/C21H23N2O2S.BrH/c1-3-4-12-17(24)15-26-21-22(2)19-14-9-8-13-18(19)20(25)23(21)16-10-6-5-7-11-16;/h5-11,13-14H,3-4,12,15H2,1-2H3;1H/q+1;/p-1