3-cyano-4-(phenylmethyl)-2-sulfanyl-4,6,7,8-tetrahydroquinolin-5-olate; 4-methylmorpholin-4-ium

Systemtic Name: 3-cyano-4-(phenylmethyl)-2-sulfanyl-4,6,7,8-tetrahydroquinolin-5-olate; 4-methylmorpholin-4-ium Openeye Name: 4-benzyl-3-cyano-2-sulfanyl-4,6,7,8-tetrahydroquinolin-5-olate; 4-methylmorpholin-4-ium CAS Name: 3-cyano-2-mercapto-4-(phenylmethyl)-4,6,7,8-tetrahydroquinolin-5-olate; 4-methylmorpholin-4-ium IUPAC Name: 4-benzyl-3-cyano-2-sulfanyl-4,6,7,8-tetrahydroquinolin-5-olate; 4-methylmorpholin-4-ium Traditional Name: 4-benzyl-3-cyano-2-mercapto-4,6,7,8-tetrahydroquinolin-5-olate; 4-methylmorpholin-4-ium Formula: C22H27N3O2S MolecularWeight: 397.53368

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCOCC1.C1CC(=C2C(C(=C(N=C2C1)S)C#N)CC3=CC=CC=C3)[O-]

Isomeric SMILES

C[NH+]1CCOCC1.C1CC(=C2C(C(=C(N=C2C1)S)C#N)CC3=CC=CC=C3)[O-]

InChI

InChI=1S/C17H16N2OS.C5H11NO/c18-10-13-12(9-11-5-2-1-3-6-11)16-14(19-17(13)21)7-4-8-15(16)20;1-6-2-4-7-5-3-6/h1-3,5-6,12,20-21H,4,7-9H2;2-5H2,1H3