trimethyl(2-oxoethyl)azanium;chloride;hydrate

C5H14ClNO2 — CID 71328962

IUPACtrimethyl(2-oxoethyl)azanium;chloride;hydrate
SMILESC[N+](C)(C)CC=O.O.[Cl-]
InChIInChI=1S/C5H12NO.ClH.H2O/c1-6(2,3)4-5-7;;/h5H,4H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyFUJYZPZGJNVVHQ-UHFFFAOYSA-M
MW155.63 g/mol
LogP-3.93
Rot. Bonds2

About trimethyl(2-oxoethyl)azanium;chloride;hydrate

trimethyl(2-oxoethyl)azanium;chloride;hydrate (PubChem CID 71328962) has the molecular formula C5H14ClNO2 and a molecular weight of 155.63 g/mol. Its IUPAC name is trimethyl(2-oxoethyl)azanium;chloride;hydrate.

Molecular Properties

Compound Nametrimethyl(2-oxoethyl)azanium;chloride;hydrate
PubChem CID71328962
Molecular FormulaC5H14ClNO2
Molecular Weight155.63 g/mol
Exact Mass155.07
IUPAC Nametrimethyl(2-oxoethyl)azanium;chloride;hydrate
SMILESC[N+](C)(C)CC=O.O.[Cl-]
InChIInChI=1S/C5H12NO.ClH.H2O/c1-6(2,3)4-5-7;;/h5H,4H2,1-3H3;1H;1H2/q+1;;/p-1
InChIKeyFUJYZPZGJNVVHQ-UHFFFAOYSA-M
XLogP-3.93
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.63
LogP ≤ 5-3.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl(2-oxoethyl)azanium;chloride;hydrate?
The IUPAC name of trimethyl(2-oxoethyl)azanium;chloride;hydrate (CID 71328962) is trimethyl(2-oxoethyl)azanium;chloride;hydrate.
What is the SMILES notation for trimethyl(2-oxoethyl)azanium;chloride;hydrate?
The canonical SMILES for trimethyl(2-oxoethyl)azanium;chloride;hydrate is C[N+](C)(C)CC=O.O.[Cl-].
What is the InChIKey of trimethyl(2-oxoethyl)azanium;chloride;hydrate?
The InChIKey is FUJYZPZGJNVVHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H12NO.ClH.H2O/c1-6(2,3)4-5-7;;/h5H,4H2,1-3H3;1H;1H2/q+1;;/p-1.
What are the key properties of trimethyl(2-oxoethyl)azanium;chloride;hydrate?
trimethyl(2-oxoethyl)azanium;chloride;hydrate has a molecular weight of 155.63 g/mol, XLogP of -3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(2-oxoethyl)azanium;chloride;hydrate is sourced from PubChem (CID 71328962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).