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

Systemtic Name: 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxidanylidene-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide Openeye Name: 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide CAS Name: 2,7,7-trimethyl-4-[4-(methylthio)phenyl]-5-oxo-N-(2-pyridin-1-iumyl)-1,4,4a,6-tetrahydroquinoline-3-carboxamide IUPAC Name: 2,7,7-trimethyl-4-(4-methylsulfanylphenyl)-5-oxo-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide Traditional Name: 5-keto-2,7,7-trimethyl-4-[4-(methylthio)phenyl]-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide Formula: C25H28N3O2S+ MolecularWeight: 434.57372

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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=CC=CC=[NH+]4

Isomeric SMILES

CC1=C(C(C2C(=O)CC(C=C2N1)(C)C)C3=CC=C(C=C3)SC)C(=O)NC4=CC=CC=[NH+]4

InChI

InChI=1S/C25H27N3O2S/c1-15-21(24(30)28-20-7-5-6-12-26-20)22(16-8-10-17(31-4)11-9-16)23-18(27-15)13-25(2,3)14-19(23)29/h5-13,22-23,27H,14H2,1-4H3,(H,26,28,30)/p+1