N-(5-bromanylpyridin-1-ium-2-yl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxidanylidene-1,4,4a,6-tetrahydroquinoline-3-carboxamide

Systemtic Name: N-(5-bromanylpyridin-1-ium-2-yl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxidanylidene-1,4,4a,6-tetrahydroquinoline-3-carboxamide Openeye Name: N-(5-bromopyridin-1-ium-2-yl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide CAS Name: N-(5-bromo-2-pyridin-1-iumyl)-2,7,7-trimethyl-4-[4-(methylthio)phenyl]-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide IUPAC Name: N-(5-bromopyridin-1-ium-2-yl)-2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide Traditional Name: N-(5-bromopyridin-1-ium-2-yl)-5-keto-2,7,7-trimethyl-4-[4-(methylthio)phenyl]-1,4,4a,6-tetrahydroquinoline-3-carboxamide Formula: C25H27BrN3O2S+ MolecularWeight: 513.46978

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC=C(C=C3)SC)C(=O)NC4=[NH+]C=C(C=C4)Br

Isomeric SMILES

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC=C(C=C3)SC)C(=O)NC4=[NH+]C=C(C=C4)Br

InChI

InChI=1S/C25H26BrN3O2S/c1-14-21(24(31)29-20-10-7-16(26)13-27-20)22(15-5-8-17(32-4)9-6-15)23-18(28-14)11-25(2,3)12-19(23)30/h5-11,13,22-23,28H,12H2,1-4H3,(H,27,29,31)/p+1