[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium

C11H25N2O2+ — CID 11087487

IUPAC[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium
SMILESCC(C)COC(=O)CC(N)C[N+](C)(C)C
InChIInChI=1S/C11H25N2O2/c1-9(2)8-15-11(14)6-10(12)7-13(3,4)5/h9-10H,6-8,12H2,1-5H3/q+1
InChIKeyUHMSYWYRMYMYCJ-UHFFFAOYSA-N
MW217.33 g/mol
LogP0.61
Rot. Bonds6

About [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium

[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium (PubChem CID 11087487) has the molecular formula C11H25N2O2+ and a molecular weight of 217.33 g/mol. Its IUPAC name is [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium.

Molecular Properties

Compound Name[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium
PubChem CID11087487
Molecular FormulaC11H25N2O2+
Molecular Weight217.33 g/mol
Exact Mass217.19
IUPAC Name[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium
SMILESCC(C)COC(=O)CC(N)C[N+](C)(C)C
InChIInChI=1S/C11H25N2O2/c1-9(2)8-15-11(14)6-10(12)7-13(3,4)5/h9-10H,6-8,12H2,1-5H3/q+1
InChIKeyUHMSYWYRMYMYCJ-UHFFFAOYSA-N
XLogP0.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[(2R)-2-sulfanylpropanoyl]oxybutyl]azanium chloride
CID 24835876
bis(2-methylpropyl) (2S)-2-aminobutanedioate
CID 15607405
bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
2-methylpropyl 2-ethoxyacetate
CID 45108349
2-methylpropyl 2-[[2-(2-methylpropoxy)-2-oxoethyl]diazenyl]acetate
CID 54481908
2-methylpropyl 3,4-di(propanoyloxy)butanoate
CID 139957342
2-methylpropyl (3S)-5-methyl-4-oxo-3-(propan-2-ylamino)hexanoate
CID 126570715
2-(2-methylpropoxy)ethyl 3-aminopentanoate
CID 106448091
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
2-methylpropyl 3-fluoropropanoate
CID 140916120
2-methylpropyl 4-acetyloxy-3-oxobutanoate
CID 139980601
2-methylpropyl (3S)-3-(aminomethyl)-5-methylhexanoate;hydrochloride
CID 122156859

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium?
The IUPAC name of [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium (CID 11087487) is [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium.
What is the SMILES notation for [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium?
The canonical SMILES for [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium is CC(C)COC(=O)CC(N)C[N+](C)(C)C.
What is the InChIKey of [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium?
The InChIKey is UHMSYWYRMYMYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N2O2/c1-9(2)8-15-11(14)6-10(12)7-13(3,4)5/h9-10H,6-8,12H2,1-5H3/q+1.
What are the key properties of [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium?
[2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium has a molecular weight of 217.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(2-methylpropoxy)-4-oxobutyl]-trimethylazanium is sourced from PubChem (CID 11087487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).