5-[[4-methoxy-3-[(2-pyridin-3-ylpiperidin-1-ium-1-yl)methyl]phenyl]-(4-oxidanyl-6-oxidanylidene-1,3-diphenyl-2-sulfanylidene-pyrimidin-5-yl)methyl]-6-oxidanylidene-1,3-diphenyl-2-sulfanylidene-pyrimidin-4-olate

Systemtic Name: 5-[[4-methoxy-3-[(2-pyridin-3-ylpiperidin-1-ium-1-yl)methyl]phenyl]-(4-oxidanyl-6-oxidanylidene-1,3-diphenyl-2-sulfanylidene-pyrimidin-5-yl)methyl]-6-oxidanylidene-1,3-diphenyl-2-sulfanylidene-pyrimidin-4-olate Openeye Name: 5-[(4-hydroxy-6-oxo-1,3-diphenyl-2-thioxo-pyrimidin-5-yl)-[4-methoxy-3-[[2-(3-pyridyl)piperidin-1-ium-1-yl]methyl]phenyl]methyl]-6-oxo-1,3-diphenyl-2-thioxo-pyrimidin-4-olate CAS Name: 5-[(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidene-5-pyrimidinyl)-[4-methoxy-3-[[2-(3-pyridinyl)-1-piperidin-1-iumyl]methyl]phenyl]methyl]-6-oxo-1,3-diphenyl-2-sulfanylidene-4-pyrimidinolate IUPAC Name: 5-[(4-hydroxy-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-5-yl)-[4-methoxy-3-[(2-pyridin-3-ylpiperidin-1-ium-1-yl)methyl]phenyl]methyl]-6-oxo-1,3-diphenyl-2-sulfanylidenepyrimidin-4-olate Traditional Name: 5-[(4-hydroxy-6-keto-1,3-diphenyl-2-thioxo-pyrimidin-5-yl)-[4-methoxy-3-[[2-(3-pyridyl)piperidin-1-ium-1-yl]methyl]phenyl]methyl]-6-keto-1,3-diphenyl-2-thioxo-pyrimidin-4-olate Formula: C51H44N6O5S2 MolecularWeight: 885.06226

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(C2=C(N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)O)C5=C(N(C(=S)N(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)[O-])C[NH+]8CCCCC8C9=CN=CC=C9

Isomeric SMILES

COC1=C(C=C(C=C1)C(C2=C(N(C(=S)N(C2=O)C3=CC=CC=C3)C4=CC=CC=C4)O)C5=C(N(C(=S)N(C5=O)C6=CC=CC=C6)C7=CC=CC=C7)[O-])C[NH+]8CCCCC8C9=CN=CC=C9

InChI

InChI=1S/C51H44N6O5S2/c1-62-42-28-27-34(31-36(42)33-53-30-15-14-26-41(53)35-17-16-29-52-32-35)43(44-46(58)54(37-18-6-2-7-19-37)50(63)55(47(44)59)38-20-8-3-9-21-38)45-48(60)56(39-22-10-4-11-23-39)51(64)57(49(45)61)40-24-12-5-13-25-40/h2-13,16-25,27-29,31-32,41,43,58,60H,14-15,26,30,33H2,1H3