[(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate

C11H19BF4N2O2 — CID 53235556

IUPAC[(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate
SMILESCOC(=O)/C(C=[N+](C)C)=C\C=C\N(C)C.F[B-](F)(F)F
InChIInChI=1S/C11H19N2O2.BF4/c1-12(2)8-6-7-10(9-13(3)4)11(14)15-5;2-1(3,4)5/h6-9H,1-5H3;/q+1;-1
InChIKeyUFOXPOIOPUQKDQ-UHFFFAOYSA-N
MW298.09 g/mol
LogP1.80
Rot. Bonds4

About [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate

[(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate (PubChem CID 53235556) has the molecular formula C11H19BF4N2O2 and a molecular weight of 298.09 g/mol. Its IUPAC name is [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate
PubChem CID53235556
Molecular FormulaC11H19BF4N2O2
Molecular Weight298.09 g/mol
Exact Mass298.15
IUPAC Name[(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate
SMILESCOC(=O)/C(C=[N+](C)C)=C\C=C\N(C)C.F[B-](F)(F)F
InChIInChI=1S/C11H19N2O2.BF4/c1-12(2)8-6-7-10(9-13(3)4)11(14)15-5;2-1(3,4)5/h6-9H,1-5H3;/q+1;-1
InChIKeyUFOXPOIOPUQKDQ-UHFFFAOYSA-N
XLogP1.80
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate?
The IUPAC name of [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate (CID 53235556) is [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate.
What is the SMILES notation for [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate?
The canonical SMILES for [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate is COC(=O)/C(C=[N+](C)C)=C\C=C\N(C)C.F[B-](F)(F)F.
What is the InChIKey of [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate?
The InChIKey is UFOXPOIOPUQKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O2.BF4/c1-12(2)8-6-7-10(9-13(3)4)11(14)15-5;2-1(3,4)5/h6-9H,1-5H3;/q+1;-1.
What are the key properties of [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate?
[(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate has a molecular weight of 298.09 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4E)-5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium tetrafluoroborate is sourced from PubChem (CID 53235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).