2-hydroxyethyl(trimethyl)azanium;methyl butanoate

C10H24NO3+ — CID 174782321

IUPAC2-hydroxyethyl(trimethyl)azanium;methyl butanoate
SMILESCCCC(=O)OC.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C5H10O2/c1-6(2,3)4-5-7;1-3-4-5(6)7-2/h7H,4-5H2,1-3H3;3-4H2,1-2H3/q+1;
InChIKeyAZTGNPVTJINWCA-UHFFFAOYSA-N
MW206.31 g/mol
LogP0.64
Rot. Bonds4

About 2-hydroxyethyl(trimethyl)azanium;methyl butanoate

2-hydroxyethyl(trimethyl)azanium;methyl butanoate (PubChem CID 174782321) has the molecular formula C10H24NO3+ and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;methyl butanoate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;methyl butanoate
PubChem CID174782321
Molecular FormulaC10H24NO3+
Molecular Weight206.31 g/mol
Exact Mass206.18
IUPAC Name2-hydroxyethyl(trimethyl)azanium;methyl butanoate
SMILESCCCC(=O)OC.C[N+](C)(C)CCO
InChIInChI=1S/C5H14NO.C5H10O2/c1-6(2,3)4-5-7;1-3-4-5(6)7-2/h7H,4-5H2,1-3H3;3-4H2,1-2H3/q+1;
InChIKeyAZTGNPVTJINWCA-UHFFFAOYSA-N
XLogP0.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 50.64
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

chromium;methyl butanoate
CID 174781983
methyl butanoate;tetrahydrochloride
CID 173289582
CID 171374935
CID 171374935
butanoyl chloride;2-hydroxyethyl(trimethyl)azanium
CID 87508562
2-hydroxyethyl(trimethyl)azanium;methyl carbonochloridate
CID 174918348
(6-methoxy-6-oxohexyl)-trimethylazanium
CID 139671551
butan-2-ol;methyl butanoate;hydrochloride
CID 157406696
2-hydroxyethyl(trimethyl)azanium;molecular oxygen
CID 87859014
hexanoic acid;2-hydroxyethyl(trimethyl)azanium
CID 163649131
bis(2-hydroxyethyl(trimethyl)azanium);carbonate
CID 11701720
methane;methyl 3-hydroxypropanoate
CID 165023436
butanedioate;2-hydroxyethyl(trimethyl)azanium
CID 87766528

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;methyl butanoate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;methyl butanoate (CID 174782321) is 2-hydroxyethyl(trimethyl)azanium;methyl butanoate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;methyl butanoate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;methyl butanoate is CCCC(=O)OC.C[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;methyl butanoate?
The InChIKey is AZTGNPVTJINWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14NO.C5H10O2/c1-6(2,3)4-5-7;1-3-4-5(6)7-2/h7H,4-5H2,1-3H3;3-4H2,1-2H3/q+1;.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;methyl butanoate?
2-hydroxyethyl(trimethyl)azanium;methyl butanoate has a molecular weight of 206.31 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;methyl butanoate is sourced from PubChem (CID 174782321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).