5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C36H52N2O6 — CID 67750889

IUPAC5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCN(Cc1ccc(C(C)(C)C)cc1)C(Nc1ccc(OC)cc1OC)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C36H52N2O6/c1-9-10-11-12-13-14-15-16-23-38(25-26-17-19-27(20-18-26)35(2,3)4)32(31-33(39)43-36(5,6)44-34(31)40)37-29-22-21-28(41-7)24-30(29)42-8/h17-22,24,37H,9-16,23,25H2,1-8H3
InChIKeyKGHTWMPQGXSNEC-UHFFFAOYSA-N
MW608.82 g/mol
LogP8.10
Rot. Bonds16

About 5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 67750889) has the molecular formula C36H52N2O6 and a molecular weight of 608.82 g/mol. Its IUPAC name is 5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID67750889
Molecular FormulaC36H52N2O6
Molecular Weight608.82 g/mol
Exact Mass608.38
IUPAC Name5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCCCCCCCCN(Cc1ccc(C(C)(C)C)cc1)C(Nc1ccc(OC)cc1OC)=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C36H52N2O6/c1-9-10-11-12-13-14-15-16-23-38(25-26-17-19-27(20-18-26)35(2,3)4)32(31-33(39)43-36(5,6)44-34(31)40)37-29-22-21-28(41-7)24-30(29)42-8/h17-22,24,37H,9-16,23,25H2,1-8H3
InChIKeyKGHTWMPQGXSNEC-UHFFFAOYSA-N
XLogP8.10
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.82
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 67750889) is 5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCCCCCCCCN(Cc1ccc(C(C)(C)C)cc1)C(Nc1ccc(OC)cc1OC)=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KGHTWMPQGXSNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2O6/c1-9-10-11-12-13-14-15-16-23-38(25-26-17-19-27(20-18-26)35(2,3)4)32(31-33(39)43-36(5,6)44-34(31)40)37-29-22-21-28(41-7)24-30(29)42-8/h17-22,24,37H,9-16,23,25H2,1-8H3.
What are the key properties of 5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 608.82 g/mol, XLogP of 8.10, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-tert-butylphenyl)methyl-decylamino]-(2,4-dimethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 67750889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).