5-[[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-(6-oxidanyl-4-oxidanylidene-1-prop-2-enyl-2-sulfanylidene-pyrimidin-5-yl)methyl]-6-oxidanylidene-3-prop-2-enyl-2-sulfanylidene-pyrimidin-4-olate

Systemtic Name: 5-[[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]-(6-oxidanyl-4-oxidanylidene-1-prop-2-enyl-2-sulfanylidene-pyrimidin-5-yl)methyl]-6-oxidanylidene-3-prop-2-enyl-2-sulfanylidene-pyrimidin-4-olate Openeye Name: 3-allyl-5-[(1-allyl-6-hydroxy-4-oxo-2-thioxo-pyrimidin-5-yl)-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-thioxo-pyrimidin-4-olate CAS Name: 5-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidene-5-pyrimidinyl)-[4-methoxy-3-(1-piperidin-1-iumylmethyl)phenyl]methyl]-6-oxo-3-prop-2-enyl-2-sulfanylidene-4-pyrimidinolate IUPAC Name: 5-[(6-hydroxy-4-oxo-1-prop-2-enyl-2-sulfanylidenepyrimidin-5-yl)-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-3-prop-2-enyl-2-sulfanylidenepyrimidin-4-olate Traditional Name: 3-allyl-5-[(1-allyl-6-hydroxy-4-keto-2-thioxo-pyrimidin-5-yl)-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-6-keto-2-thioxo-pyrimidin-4-olate Formula: C28H33N5O5S2 MolecularWeight: 583.72212

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(C2=C(N(C(=S)NC2=O)CC=C)O)C3=C(N(C(=S)NC3=O)CC=C)[O-])C[NH+]4CCCCC4

Isomeric SMILES

COC1=C(C=C(C=C1)C(C2=C(N(C(=S)NC2=O)CC=C)O)C3=C(N(C(=S)NC3=O)CC=C)[O-])C[NH+]4CCCCC4

InChI

InChI=1S/C28H33N5O5S2/c1-4-11-32-25(36)21(23(34)29-27(32)39)20(22-24(35)30-28(40)33(12-5-2)26(22)37)17-9-10-19(38-3)18(15-17)16-31-13-7-6-8-14-31/h4-5,9-10,15,20,36-37H,1-2,6-8,11-14,16H2,3H3,(H,29,34,39)(H,30,35,40)