5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl)-6-oxidanylidene-3-phenethyl-2-sulfanylidene-pyrimidin-4-olate

Systemtic Name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl)-6-oxidanylidene-3-phenethyl-2-sulfanylidene-pyrimidin-4-olate Openeye Name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl)-6-oxo-3-phenethyl-2-thioxo-pyrimidin-4-olate CAS Name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl)-6-oxo-3-phenethyl-2-sulfanylidene-4-pyrimidinolate IUPAC Name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl)-6-oxo-3-phenethyl-2-sulfanylidenepyrimidin-4-olate Traditional Name: 5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl)-6-keto-3-phenethyl-2-thioxo-pyrimidin-4-olate Formula: C23H25N3O4S MolecularWeight: 439.5273

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C([NH2+]CCC2=C1)C3=C(N(C(=S)NC3=O)CCC4=CC=CC=C4)[O-])OC

Isomeric SMILES

COC1=C(C=C2C([NH2+]CCC2=C1)C3=C(N(C(=S)NC3=O)CCC4=CC=CC=C4)[O-])OC

InChI

InChI=1S/C23H25N3O4S/c1-29-17-12-15-8-10-24-20(16(15)13-18(17)30-2)19-21(27)25-23(31)26(22(19)28)11-9-14-6-4-3-5-7-14/h3-7,12-13,20,24,28H,8-11H2,1-2H3,(H,25,27,31)