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

Systemtic Name: 3-butyl-5-[(1-butyl-6-oxidanyl-4-oxidanylidene-2-sulfanylidene-pyrimidin-5-yl)-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxidanylidene-2-sulfanylidene-pyrimidin-4-olate Openeye Name: 3-butyl-5-[(1-butyl-6-hydroxy-4-oxo-2-thioxo-pyrimidin-5-yl)-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-thioxo-pyrimidin-4-olate CAS Name: 3-butyl-5-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidene-5-pyrimidinyl)-[4-methoxy-3-(1-pyrrolidin-1-iumylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidene-4-pyrimidinolate IUPAC Name: 3-butyl-5-[(1-butyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-6-oxo-2-sulfanylidenepyrimidin-4-olate Traditional Name: 3-butyl-5-[(1-butyl-6-hydroxy-4-keto-2-thioxo-pyrimidin-5-yl)-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-6-keto-2-thioxo-pyrimidin-4-olate Formula: C29H39N5O5S2 MolecularWeight: 601.78046

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=C(C(=O)NC1=S)C(C2=CC(=C(C=C2)OC)C[NH+]3CCCC3)C4=C(N(C(=S)NC4=O)CCCC)[O-])O

Isomeric SMILES

CCCCN1C(=C(C(=O)NC1=S)C(C2=CC(=C(C=C2)OC)C[NH+]3CCCC3)C4=C(N(C(=S)NC4=O)CCCC)[O-])O

InChI

InChI=1S/C29H39N5O5S2/c1-4-6-14-33-26(37)22(24(35)30-28(33)40)21(23-25(36)31-29(41)34(27(23)38)15-7-5-2)18-10-11-20(39-3)19(16-18)17-32-12-8-9-13-32/h10-11,16,21,37-38H,4-9,12-15,17H2,1-3H3,(H,30,35,40)(H,31,36,41)