triethyl-(4-methyl-2-oxopentyl)azanium bromide

C12H26BrNO — CID 14225139

IUPACtriethyl-(4-methyl-2-oxopentyl)azanium bromide
SMILESCC[N+](CC)(CC)CC(=O)CC(C)C.[Br-]
InChIInChI=1S/C12H26NO.BrH/c1-6-13(7-2,8-3)10-12(14)9-11(4)5;/h11H,6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyGABUFNOGYVXSOD-UHFFFAOYSA-M
MW280.25 g/mol
LogP-0.52
Rot. Bonds7

About triethyl-(4-methyl-2-oxopentyl)azanium bromide

triethyl-(4-methyl-2-oxopentyl)azanium bromide (PubChem CID 14225139) has the molecular formula C12H26BrNO and a molecular weight of 280.25 g/mol. Its IUPAC name is triethyl-(4-methyl-2-oxopentyl)azanium bromide.

Molecular Properties

Compound Nametriethyl-(4-methyl-2-oxopentyl)azanium bromide
PubChem CID14225139
Molecular FormulaC12H26BrNO
Molecular Weight280.25 g/mol
Exact Mass279.12
IUPAC Nametriethyl-(4-methyl-2-oxopentyl)azanium bromide
SMILESCC[N+](CC)(CC)CC(=O)CC(C)C.[Br-]
InChIInChI=1S/C12H26NO.BrH/c1-6-13(7-2,8-3)10-12(14)9-11(4)5;/h11H,6-10H2,1-5H3;1H/q+1;/p-1
InChIKeyGABUFNOGYVXSOD-UHFFFAOYSA-M
XLogP-0.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(Dimethylamino)-2-methyl-3-pentanone
CID 3048729
1-[(1-Fluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one
CID 164982463
1-[(1,1-Difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one
CID 164982464
1-(Dimethylamino)-3-methylpentan-2-one
CID 314813
1-(Diethylamino)pentan-2-one
CID 12987907
1-Ethyl-5-methyl-3-piperidone
CID 3950391
1-Ethyl-5-methyl-3-piperidone hydrochloride
CID 13013531
(4-Methyl-2-oxopentyl)trimethylammonium bromide
CID 14787202
1-Dimethylamino-2,5-dimethyl-3-hexanone
CID 129807663
1,1,3-Trimethyl-5-oxopiperidinium iodide
CID 129809817
Butyro-betaine
CID 34256
1-[(3,3-Dimethyl-2-oxobutyl)-methylamino]-4-methylpentan-2-one;hydrochloride
CID 126477975

Frequently Asked Questions

What is the IUPAC name of triethyl-(4-methyl-2-oxopentyl)azanium bromide?
The IUPAC name of triethyl-(4-methyl-2-oxopentyl)azanium bromide (CID 14225139) is triethyl-(4-methyl-2-oxopentyl)azanium bromide.
What is the SMILES notation for triethyl-(4-methyl-2-oxopentyl)azanium bromide?
The canonical SMILES for triethyl-(4-methyl-2-oxopentyl)azanium bromide is CC[N+](CC)(CC)CC(=O)CC(C)C.[Br-].
What is the InChIKey of triethyl-(4-methyl-2-oxopentyl)azanium bromide?
The InChIKey is GABUFNOGYVXSOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26NO.BrH/c1-6-13(7-2,8-3)10-12(14)9-11(4)5;/h11H,6-10H2,1-5H3;1H/q+1;/p-1.
What are the key properties of triethyl-(4-methyl-2-oxopentyl)azanium bromide?
triethyl-(4-methyl-2-oxopentyl)azanium bromide has a molecular weight of 280.25 g/mol, XLogP of -0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-(4-methyl-2-oxopentyl)azanium bromide is sourced from PubChem (CID 14225139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).