[dimethylamino(propanoyloxy)methylidene]-dimethylazanium

C8H17N2O2+ — CID 88878426

IUPAC[dimethylamino(propanoyloxy)methylidene]-dimethylazanium
SMILESCCC(=O)OC(N(C)C)=[N+](C)C
InChIInChI=1S/C8H17N2O2/c1-6-7(11)12-8(9(2)3)10(4)5/h6H2,1-5H3/q+1
InChIKeyDLBRENQYRDKHKW-UHFFFAOYSA-N
MW173.24 g/mol
LogP0.13
Rot. Bonds1

About [dimethylamino(propanoyloxy)methylidene]-dimethylazanium

[dimethylamino(propanoyloxy)methylidene]-dimethylazanium (PubChem CID 88878426) has the molecular formula C8H17N2O2+ and a molecular weight of 173.24 g/mol. Its IUPAC name is [dimethylamino(propanoyloxy)methylidene]-dimethylazanium.

Molecular Properties

Compound Name[dimethylamino(propanoyloxy)methylidene]-dimethylazanium
PubChem CID88878426
Molecular FormulaC8H17N2O2+
Molecular Weight173.24 g/mol
Exact Mass173.13
IUPAC Name[dimethylamino(propanoyloxy)methylidene]-dimethylazanium
SMILESCCC(=O)OC(N(C)C)=[N+](C)C
InChIInChI=1S/C8H17N2O2/c1-6-7(11)12-8(9(2)3)10(4)5/h6H2,1-5H3/q+1
InChIKeyDLBRENQYRDKHKW-UHFFFAOYSA-N
XLogP0.13
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

propanoyl (113C)propanoate
CID 91179573
[dimethylamino(ethoxy)methylidene]-dimethylazanium iodide
CID 87764274
[methyl(propanoyloxy)amino] propanoate
CID 90871016
dipropanoyl butanedioate
CID 146216618
acetic acid;propanoyl 2-oxopropanoate
CID 87154355
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
[(Z)-1-oxobut-2-en-2-yl] propanoate
CID 88830427
dipropanoyl (Z)-but-2-enedioate
CID 88688365
disodium;carboxy propanoate;hydride
CID 174329569
[dimethylamino(methylamino)methylidene]-dimethylazanium;propanoate
CID 155716428
[4-(dimethylamino)-1-ethoxy-4-oxobutylidene]-dimethylazanium
CID 134897890

Frequently Asked Questions

What is the IUPAC name of [dimethylamino(propanoyloxy)methylidene]-dimethylazanium?
The IUPAC name of [dimethylamino(propanoyloxy)methylidene]-dimethylazanium (CID 88878426) is [dimethylamino(propanoyloxy)methylidene]-dimethylazanium.
What is the SMILES notation for [dimethylamino(propanoyloxy)methylidene]-dimethylazanium?
The canonical SMILES for [dimethylamino(propanoyloxy)methylidene]-dimethylazanium is CCC(=O)OC(N(C)C)=[N+](C)C.
What is the InChIKey of [dimethylamino(propanoyloxy)methylidene]-dimethylazanium?
The InChIKey is DLBRENQYRDKHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2O2/c1-6-7(11)12-8(9(2)3)10(4)5/h6H2,1-5H3/q+1.
What are the key properties of [dimethylamino(propanoyloxy)methylidene]-dimethylazanium?
[dimethylamino(propanoyloxy)methylidene]-dimethylazanium has a molecular weight of 173.24 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethylamino(propanoyloxy)methylidene]-dimethylazanium is sourced from PubChem (CID 88878426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).