[2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium

C11H19N2O+ — CID 72664842

IUPAC[2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium
SMILESCC(=O)C(=CC=CN(C)C)C=[N+](C)C
InChIInChI=1S/C11H19N2O/c1-10(14)11(9-13(4)5)7-6-8-12(2)3/h6-9H,1-5H3/q+1
InChIKeySORUICJMGOGPIR-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.92
Rot. Bonds4

About [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium

[2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium (PubChem CID 72664842) has the molecular formula C11H19N2O+ and a molecular weight of 195.29 g/mol. Its IUPAC name is [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium.

Molecular Properties

Compound Name[2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium
PubChem CID72664842
Molecular FormulaC11H19N2O+
Molecular Weight195.29 g/mol
Exact Mass195.15
IUPAC Name[2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium
SMILESCC(=O)C(=CC=CN(C)C)C=[N+](C)C
InChIInChI=1S/C11H19N2O/c1-10(14)11(9-13(4)5)7-6-8-12(2)3/h6-9H,1-5H3/q+1
InChIKeySORUICJMGOGPIR-UHFFFAOYSA-N
XLogP0.92
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium?
The IUPAC name of [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium (CID 72664842) is [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium.
What is the SMILES notation for [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium?
The canonical SMILES for [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium is CC(=O)C(=CC=CN(C)C)C=[N+](C)C.
What is the InChIKey of [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium?
The InChIKey is SORUICJMGOGPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O/c1-10(14)11(9-13(4)5)7-6-8-12(2)3/h6-9H,1-5H3/q+1.
What are the key properties of [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium?
[2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium has a molecular weight of 195.29 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-5-(dimethylamino)penta-2,4-dienylidene]-dimethylazanium is sourced from PubChem (CID 72664842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).