diethyl-methyl-propylazanium;2-methoxyacetate

C11H25NO3 — CID 118645672

IUPACdiethyl-methyl-propylazanium;2-methoxyacetate
SMILESCCC[N+](C)(CC)CC.COCC(=O)[O-]
InChIInChI=1S/C8H20N.C3H6O3/c1-5-8-9(4,6-2)7-3;1-6-2-3(4)5/h5-8H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeySAMSNPITHHAOQQ-UHFFFAOYSA-M
MW219.32 g/mol
LogP0.27
Rot. Bonds6

About diethyl-methyl-propylazanium;2-methoxyacetate

diethyl-methyl-propylazanium;2-methoxyacetate (PubChem CID 118645672) has the molecular formula C11H25NO3 and a molecular weight of 219.32 g/mol. Its IUPAC name is diethyl-methyl-propylazanium;2-methoxyacetate.

Molecular Properties

Compound Namediethyl-methyl-propylazanium;2-methoxyacetate
PubChem CID118645672
Molecular FormulaC11H25NO3
Molecular Weight219.32 g/mol
Exact Mass219.18
IUPAC Namediethyl-methyl-propylazanium;2-methoxyacetate
SMILESCCC[N+](C)(CC)CC.COCC(=O)[O-]
InChIInChI=1S/C8H20N.C3H6O3/c1-5-8-9(4,6-2)7-3;1-6-2-3(4)5/h5-8H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1
InChIKeySAMSNPITHHAOQQ-UHFFFAOYSA-M
XLogP0.27
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

barium(2+);bis(2-methoxyacetate)
CID 88657250
diethyl-(methoxymethyl)-methylazanium;propanoate
CID 140577543
ethyl-(methoxymethyl)-methyl-propylazanium
CID 87334000
diethyl-(2-methoxyethyl)-methylazanium;ethyl carbonate
CID 167445572
diethyl-(2-methoxyethyl)-methylazanium;3-(2-ethoxyethoxy)propanoate
CID 118645363
2-methoxyacetic acid;tetrapropylazanium
CID 174750035
2-carboxyethyl-ethyl-methyl-propylazanium
CID 159284407
diethyl-(2-methoxyethyl)-methylazanium iodide
CID 71374868
azanium;tetrapropylazanium;diacetate
CID 161363764
3-methoxy-3-oxopropanoate;tetrapropylazanium
CID 159144193
2,2-dichloropropanedioate;bis(triethyl(methyl)azanium)
CID 175220042
diethyl-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-methylazanium
CID 90306950

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-propylazanium;2-methoxyacetate?
The IUPAC name of diethyl-methyl-propylazanium;2-methoxyacetate (CID 118645672) is diethyl-methyl-propylazanium;2-methoxyacetate.
What is the SMILES notation for diethyl-methyl-propylazanium;2-methoxyacetate?
The canonical SMILES for diethyl-methyl-propylazanium;2-methoxyacetate is CCC[N+](C)(CC)CC.COCC(=O)[O-].
What is the InChIKey of diethyl-methyl-propylazanium;2-methoxyacetate?
The InChIKey is SAMSNPITHHAOQQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C3H6O3/c1-5-8-9(4,6-2)7-3;1-6-2-3(4)5/h5-8H2,1-4H3;2H2,1H3,(H,4,5)/q+1;/p-1.
What are the key properties of diethyl-methyl-propylazanium;2-methoxyacetate?
diethyl-methyl-propylazanium;2-methoxyacetate has a molecular weight of 219.32 g/mol, XLogP of 0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-propylazanium;2-methoxyacetate is sourced from PubChem (CID 118645672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).