1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C47H52N2O8+2 — CID 161323553

IUPAC1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C=C/C=C/C2=C(O)OC(C)(C)OC2=O)C(=O)O1.CCc1cccc(CC)c1-[n+]1ccc(-c2cc[n+](-c3c(CC)cccc3CC)cc2)cc1
InChIInChI=1S/C30H34N2.C17H18O8/c1-5-23-11-9-12-24(6-2)29(23)31-19-15-27(16-20-31)28-17-21-32(22-18-28)30-25(7-3)13-10-14-26(30)8-4;1-16(2)22-12(18)10(13(19)23-16)8-6-5-7-9-11-14(20)24-17(3,4)25-15(11)21/h9-22H,5-8H2,1-4H3;5-9,18H,1-4H3/q+2;/b;7-5+,8-6+
InChIKeyVKLUBWGSLDEIBW-JTEAZJOVSA-N
MW772.94 g/mol
LogP8.10
Rot. Bonds10

About 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 161323553) has the molecular formula C47H52N2O8+2 and a molecular weight of 772.94 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID161323553
Molecular FormulaC47H52N2O8+2
Molecular Weight772.94 g/mol
Exact Mass772.37
IUPAC Name1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=C/C=C/C=C/C2=C(O)OC(C)(C)OC2=O)C(=O)O1.CCc1cccc(CC)c1-[n+]1ccc(-c2cc[n+](-c3c(CC)cccc3CC)cc2)cc1
InChIInChI=1S/C30H34N2.C17H18O8/c1-5-23-11-9-12-24(6-2)29(23)31-19-15-27(16-20-31)28-17-21-32(22-18-28)30-25(7-3)13-10-14-26(30)8-4;1-16(2)22-12(18)10(13(19)23-16)8-6-5-7-9-11-14(20)24-17(3,4)25-15(11)21/h9-22H,5-8H2,1-4H3;5-9,18H,1-4H3/q+2;/b;7-5+,8-6+
InChIKeyVKLUBWGSLDEIBW-JTEAZJOVSA-N
XLogP8.10
TPSA116.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.94
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 161323553) is 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=C/C=C/C=C/C2=C(O)OC(C)(C)OC2=O)C(=O)O1.CCc1cccc(CC)c1-[n+]1ccc(-c2cc[n+](-c3c(CC)cccc3CC)cc2)cc1.
What is the InChIKey of 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is VKLUBWGSLDEIBW-JTEAZJOVSA-N. The full InChI is InChI=1S/C30H34N2.C17H18O8/c1-5-23-11-9-12-24(6-2)29(23)31-19-15-27(16-20-31)28-17-21-32(22-18-28)30-25(7-3)13-10-14-26(30)8-4;1-16(2)22-12(18)10(13(19)23-16)8-6-5-7-9-11-14(20)24-17(3,4)25-15(11)21/h9-22H,5-8H2,1-4H3;5-9,18H,1-4H3/q+2;/b;7-5+,8-6+.
What are the key properties of 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 772.94 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-4-[1-(2,6-diethylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium;5-[(2E,4E)-5-(4-hydroxy-2,2-dimethyl-6-oxo-1,3-dioxin-5-yl)penta-2,4-dienylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 161323553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).