2-butylsulfanyl-3-ethyl-6-oxidanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate

Systemtic Name: 2-butylsulfanyl-3-ethyl-6-oxidanylidene-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Openeye Name: 2-butylsulfanyl-3-ethyl-6-oxo-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate CAS Name: 2-(butylthio)-3-ethyl-6-oxo-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-4-pyrimidinolate IUPAC Name: 2-butylsulfanyl-3-ethyl-6-oxo-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Traditional Name: 2-(butylthio)-3-ethyl-6-keto-5-[(1S)-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]pyrimidin-4-olate Formula: C19H25N3O2S MolecularWeight: 359.4857

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NC(=O)C(=C(N1CC)[O-])C2C3=CC=CC=C3CC[NH2+]2

Isomeric SMILES

CCCCSC1=NC(=O)C(=C(N1CC)[O-])[C@@H]2C3=CC=CC=C3CC[NH2+]2

InChI

InChI=1S/C19H25N3O2S/c1-3-5-12-25-19-21-17(23)15(18(24)22(19)4-2)16-14-9-7-6-8-13(14)10-11-20-16/h6-9,16,20,24H,3-5,10-12H2,1-2H3/t16-/m0/s1