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

C11H19N2O2+ — CID 75985012

IUPAC[5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium
SMILESCOC(=O)C(=CC=CN(C)C)C=[N+](C)C
InChIInChI=1S/C11H19N2O2/c1-12(2)8-6-7-10(9-13(3)4)11(14)15-5/h6-9H,1-5H3/q+1
InChIKeyWDSQRRCEUQNSOJ-UHFFFAOYSA-N
MW211.28 g/mol
LogP0.50
Rot. Bonds4

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

[5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium (PubChem CID 75985012) has the molecular formula C11H19N2O2+ and a molecular weight of 211.28 g/mol. Its IUPAC name is [5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium.

Molecular Properties

Compound Name[5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium
PubChem CID75985012
Molecular FormulaC11H19N2O2+
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name[5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium
SMILESCOC(=O)C(=CC=CN(C)C)C=[N+](C)C
InChIInChI=1S/C11H19N2O2/c1-12(2)8-6-7-10(9-13(3)4)11(14)15-5/h6-9H,1-5H3/q+1
InChIKeyWDSQRRCEUQNSOJ-UHFFFAOYSA-N
XLogP0.50
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium?
The IUPAC name of [5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium (CID 75985012) is [5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium.
What is the SMILES notation for [5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium?
The canonical SMILES for [5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium is COC(=O)C(=CC=CN(C)C)C=[N+](C)C.
What is the InChIKey of [5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium?
The InChIKey is WDSQRRCEUQNSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N2O2/c1-12(2)8-6-7-10(9-13(3)4)11(14)15-5/h6-9H,1-5H3/q+1.
What are the key properties of [5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium?
[5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium has a molecular weight of 211.28 g/mol, XLogP of 0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-2-methoxycarbonylpenta-2,4-dienylidene]-dimethylazanium is sourced from PubChem (CID 75985012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).