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

Systemtic Name: 5-[[3-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-4-methoxy-phenyl]-(6-oxidanyl-4-oxidanylidene-1-phenyl-2-sulfanylidene-pyrimidin-5-yl)methyl]-6-oxidanylidene-3-phenyl-2-sulfanylidene-pyrimidin-4-olate Openeye Name: 5-[[3-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-4-methoxy-phenyl]-(6-hydroxy-4-oxo-1-phenyl-2-thioxo-pyrimidin-5-yl)methyl]-6-oxo-3-phenyl-2-thioxo-pyrimidin-4-olate CAS Name: 5-[[3-[(3,3-dimethyl-1-piperidin-1-iumyl)methyl]-4-methoxyphenyl]-(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidene-5-pyrimidinyl)methyl]-6-oxo-3-phenyl-2-sulfanylidene-4-pyrimidinolate IUPAC Name: 5-[[3-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-4-methoxyphenyl]-(6-hydroxy-4-oxo-1-phenyl-2-sulfanylidenepyrimidin-5-yl)methyl]-6-oxo-3-phenyl-2-sulfanylidenepyrimidin-4-olate Traditional Name: 5-[[3-[(3,3-dimethylpiperidin-1-ium-1-yl)methyl]-4-methoxy-phenyl]-(6-hydroxy-4-keto-1-phenyl-2-thioxo-pyrimidin-5-yl)methyl]-6-keto-3-phenyl-2-thioxo-pyrimidin-4-olate Formula: C36H37N5O5S2 MolecularWeight: 683.83948

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CCC[NH+](C1)CC2=C(C=CC(=C2)C(C3=C(N(C(=S)NC3=O)C4=CC=CC=C4)O)C5=C(N(C(=S)NC5=O)C6=CC=CC=C6)[O-])OC)C

Isomeric SMILES

CC1(CCC[NH+](C1)CC2=C(C=CC(=C2)C(C3=C(N(C(=S)NC3=O)C4=CC=CC=C4)O)C5=C(N(C(=S)NC5=O)C6=CC=CC=C6)[O-])OC)C

InChI

InChI=1S/C36H37N5O5S2/c1-36(2)17-10-18-39(21-36)20-23-19-22(15-16-26(23)46-3)27(28-30(42)37-34(47)40(32(28)44)24-11-6-4-7-12-24)29-31(43)38-35(48)41(33(29)45)25-13-8-5-9-14-25/h4-9,11-16,19,27,44-45H,10,17-18,20-21H2,1-3H3,(H,37,42,47)(H,38,43,48)