2-ethylsulfanylethyl 2,7,7-trimethyl-5-oxidanylidene-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate

Systemtic Name: 2-ethylsulfanylethyl 2,7,7-trimethyl-5-oxidanylidene-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate Openeye Name: 2-ethylsulfanylethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate CAS Name: 2,7,7-trimethyl-5-oxo-4-(2-pyridin-1-iumyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid 2-(ethylthio)ethyl ester IUPAC Name: 2-ethylsulfanylethyl 2,7,7-trimethyl-5-oxo-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylate Traditional Name: 5-keto-2,7,7-trimethyl-4-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxylic acid 2-(ethylthio)ethyl ester Formula: C22H29N2O3S+ MolecularWeight: 401.54226

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCSCCOC(=O)C1=C(NC2=CC(CC(=O)C2C1C3=CC=CC=[NH+]3)(C)C)C

Isomeric SMILES

CCSCCOC(=O)C1=C(NC2=CC(CC(=O)C2C1C3=CC=CC=[NH+]3)(C)C)C

InChI

InChI=1S/C22H28N2O3S/c1-5-28-11-10-27-21(26)18-14(2)24-16-12-22(3,4)13-17(25)19(16)20(18)15-8-6-7-9-23-15/h6-9,12,19-20,24H,5,10-11,13H2,1-4H3/p+1