[(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium

C13H25N2+ — CID 50852308

IUPAC[(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium
SMILESCN(C)/C=C/C(=C\C=[N+](C)C)C(C)(C)C
InChIInChI=1S/C13H25N2/c1-13(2,3)12(8-10-14(4)5)9-11-15(6)7/h8-11H,1-7H3/q+1
InChIKeyQSVULCLVJLTFHG-UHFFFAOYSA-N
MW209.36 g/mol
LogP2.38
Rot. Bonds3

About [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium

[(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium (PubChem CID 50852308) has the molecular formula C13H25N2+ and a molecular weight of 209.36 g/mol. Its IUPAC name is [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium.

Molecular Properties

Compound Name[(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium
PubChem CID50852308
Molecular FormulaC13H25N2+
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name[(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium
SMILESCN(C)/C=C/C(=C\C=[N+](C)C)C(C)(C)C
InChIInChI=1S/C13H25N2/c1-13(2,3)12(8-10-14(4)5)9-11-15(6)7/h8-11H,1-7H3/q+1
InChIKeyQSVULCLVJLTFHG-UHFFFAOYSA-N
XLogP2.38
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium?
The IUPAC name of [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium (CID 50852308) is [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium.
What is the SMILES notation for [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium?
The canonical SMILES for [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium is CN(C)/C=C/C(=C\C=[N+](C)C)C(C)(C)C.
What is the InChIKey of [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium?
The InChIKey is QSVULCLVJLTFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N2/c1-13(2,3)12(8-10-14(4)5)9-11-15(6)7/h8-11H,1-7H3/q+1.
What are the key properties of [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium?
[(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium has a molecular weight of 209.36 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-3-tert-butyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium is sourced from PubChem (CID 50852308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).