5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C59H104N2O6 — CID 58609245

IUPAC5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCC(CCCCCC)COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC(CCCCCC)CCCCCCCC)c1OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C59H104N2O6/c1-7-13-19-25-28-34-40-49(37-31-22-16-10-4)46-65-54-44-52(43-53-57(62)60-59(64)61-58(53)63)45-55(66-47-50(38-32-23-17-11-5)41-35-29-26-20-14-8-2)56(54)67-48-51(39-33-24-18-12-6)42-36-30-27-21-15-9-3/h43-45,49-51H,7-42,46-48H2,1-6H3,(H2,60,61,62,63,64)
InChIKeyRHFSNLHEJPTAAY-UHFFFAOYSA-N
MW937.49 g/mol
LogP17.58
Rot. Bonds46

About 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 58609245) has the molecular formula C59H104N2O6 and a molecular weight of 937.49 g/mol. Its IUPAC name is 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID58609245
Molecular FormulaC59H104N2O6
Molecular Weight937.49 g/mol
Exact Mass936.79
IUPAC Name5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCCCCCC(CCCCCC)COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC(CCCCCC)CCCCCCCC)c1OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C59H104N2O6/c1-7-13-19-25-28-34-40-49(37-31-22-16-10-4)46-65-54-44-52(43-53-57(62)60-59(64)61-58(53)63)45-55(66-47-50(38-32-23-17-11-5)41-35-29-26-20-14-8-2)56(54)67-48-51(39-33-24-18-12-6)42-36-30-27-21-15-9-3/h43-45,49-51H,7-42,46-48H2,1-6H3,(H2,60,61,62,63,64)
InChIKeyRHFSNLHEJPTAAY-UHFFFAOYSA-N
XLogP17.58
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds46
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.49
LogP ≤ 517.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 58609245) is 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCCCC(CCCCCC)COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC(CCCCCC)CCCCCCCC)c1OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RHFSNLHEJPTAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H104N2O6/c1-7-13-19-25-28-34-40-49(37-31-22-16-10-4)46-65-54-44-52(43-53-57(62)60-59(64)61-58(53)63)45-55(66-47-50(38-32-23-17-11-5)41-35-29-26-20-14-8-2)56(54)67-48-51(39-33-24-18-12-6)42-36-30-27-21-15-9-3/h43-45,49-51H,7-42,46-48H2,1-6H3,(H2,60,61,62,63,64).
What are the key properties of 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 937.49 g/mol, XLogP of 17.58, 46 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4,5-tris(2-hexyldecoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 58609245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).