(2-hydroxy-3-oxobutyl)-trimethylazanium

C7H16NO2+ — CID 19754802

IUPAC(2-hydroxy-3-oxobutyl)-trimethylazanium
SMILESCC(=O)C(O)C[N+](C)(C)C
InChIInChI=1S/C7H16NO2/c1-6(9)7(10)5-8(2,3)4/h7,10H,5H2,1-4H3/q+1
InChIKeyOEWCBMBIEDTQRM-UHFFFAOYSA-N
MW146.21 g/mol
LogP-0.36
Rot. Bonds3

About (2-hydroxy-3-oxobutyl)-trimethylazanium

(2-hydroxy-3-oxobutyl)-trimethylazanium (PubChem CID 19754802) has the molecular formula C7H16NO2+ and a molecular weight of 146.21 g/mol. Its IUPAC name is (2-hydroxy-3-oxobutyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-3-oxobutyl)-trimethylazanium
PubChem CID19754802
Molecular FormulaC7H16NO2+
Molecular Weight146.21 g/mol
Exact Mass146.12
IUPAC Name(2-hydroxy-3-oxobutyl)-trimethylazanium
SMILESCC(=O)C(O)C[N+](C)(C)C
InChIInChI=1S/C7H16NO2/c1-6(9)7(10)5-8(2,3)4/h7,10H,5H2,1-4H3/q+1
InChIKeyOEWCBMBIEDTQRM-UHFFFAOYSA-N
XLogP-0.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.21
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-oxobutyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-3-oxobutyl)-trimethylazanium (CID 19754802) is (2-hydroxy-3-oxobutyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-3-oxobutyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-3-oxobutyl)-trimethylazanium is CC(=O)C(O)C[N+](C)(C)C.
What is the InChIKey of (2-hydroxy-3-oxobutyl)-trimethylazanium?
The InChIKey is OEWCBMBIEDTQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO2/c1-6(9)7(10)5-8(2,3)4/h7,10H,5H2,1-4H3/q+1.
What are the key properties of (2-hydroxy-3-oxobutyl)-trimethylazanium?
(2-hydroxy-3-oxobutyl)-trimethylazanium has a molecular weight of 146.21 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-oxobutyl)-trimethylazanium is sourced from PubChem (CID 19754802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).