trimethyl(1-oxobutan-2-yl)azanium

C7H16NO+ — CID 89178917

IUPACtrimethyl(1-oxobutan-2-yl)azanium
SMILESCCC(C=O)[N+](C)(C)C
InChIInChI=1S/C7H16NO/c1-5-7(6-9)8(2,3)4/h6-7H,5H2,1-4H3/q+1
InChIKeyIKTUIRWUTSBEEX-UHFFFAOYSA-N
MW130.21 g/mol
LogP0.67
Rot. Bonds3

About trimethyl(1-oxobutan-2-yl)azanium

trimethyl(1-oxobutan-2-yl)azanium (PubChem CID 89178917) has the molecular formula C7H16NO+ and a molecular weight of 130.21 g/mol. Its IUPAC name is trimethyl(1-oxobutan-2-yl)azanium.

Molecular Properties

Compound Nametrimethyl(1-oxobutan-2-yl)azanium
PubChem CID89178917
Molecular FormulaC7H16NO+
Molecular Weight130.21 g/mol
Exact Mass130.12
IUPAC Nametrimethyl(1-oxobutan-2-yl)azanium
SMILESCCC(C=O)[N+](C)(C)C
InChIInChI=1S/C7H16NO/c1-5-7(6-9)8(2,3)4/h6-7H,5H2,1-4H3/q+1
InChIKeyIKTUIRWUTSBEEX-UHFFFAOYSA-N
XLogP0.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 50.67
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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Related Compounds

(1-amino-3-oxopropan-2-yl)-trimethylazanium
CID 174760180
[(Z,2S)-5-amino-1-oxo-4-(prop-1-en-2-ylamino)pent-4-en-2-yl]-trimethylazanium
CID 89276595
CID 88812624
CID 88812624
acetic acid;1-carboxypropyl(trimethyl)azanium
CID 87557768
2-ethylhexanal;tantalum
CID 87424385
acetaldehyde;2-hydroxybutanal
CID 126485500
(2S)-2-ethylpentanal
CID 71368973
triethyl(3-oxopropyl)phosphanium
CID 89178953
2-hydroxybutanal;silane;hydrate
CID 174946258
2-(diethylamino)butanal
CID 57012052
2-ethyl-4-iminobutanal
CID 173121317
acetic acid;tetraethylphosphanium
CID 159003626

Frequently Asked Questions

What is the IUPAC name of trimethyl(1-oxobutan-2-yl)azanium?
The IUPAC name of trimethyl(1-oxobutan-2-yl)azanium (CID 89178917) is trimethyl(1-oxobutan-2-yl)azanium.
What is the SMILES notation for trimethyl(1-oxobutan-2-yl)azanium?
The canonical SMILES for trimethyl(1-oxobutan-2-yl)azanium is CCC(C=O)[N+](C)(C)C.
What is the InChIKey of trimethyl(1-oxobutan-2-yl)azanium?
The InChIKey is IKTUIRWUTSBEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16NO/c1-5-7(6-9)8(2,3)4/h6-7H,5H2,1-4H3/q+1.
What are the key properties of trimethyl(1-oxobutan-2-yl)azanium?
trimethyl(1-oxobutan-2-yl)azanium has a molecular weight of 130.21 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(1-oxobutan-2-yl)azanium is sourced from PubChem (CID 89178917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).