benzoyl(triethyl)azanium bromide

C13H20BrNO — CID 12641945

IUPACbenzoyl(triethyl)azanium bromide
SMILESCC[N+](CC)(CC)C(=O)c1ccccc1.[Br-]
InChIInChI=1S/C13H20NO.BrH/c1-4-14(5-2,6-3)13(15)12-10-8-7-9-11-12;/h7-11H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyJKFLHTTXSUKBES-UHFFFAOYSA-M
MW286.21 g/mol
LogP-0.29
Rot. Bonds4

About benzoyl(triethyl)azanium bromide

benzoyl(triethyl)azanium bromide (PubChem CID 12641945) has the molecular formula C13H20BrNO and a molecular weight of 286.21 g/mol. Its IUPAC name is benzoyl(triethyl)azanium bromide.

Molecular Properties

Compound Namebenzoyl(triethyl)azanium bromide
PubChem CID12641945
Molecular FormulaC13H20BrNO
Molecular Weight286.21 g/mol
Exact Mass285.07
IUPAC Namebenzoyl(triethyl)azanium bromide
SMILESCC[N+](CC)(CC)C(=O)c1ccccc1.[Br-]
InChIInChI=1S/C13H20NO.BrH/c1-4-14(5-2,6-3)13(15)12-10-8-7-9-11-12;/h7-11H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKeyJKFLHTTXSUKBES-UHFFFAOYSA-M
XLogP-0.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 5-0.29
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

benzoyl-dibutyl-(carboxymethyl)azanium
CID 87076106
benzoyloxy(triethyl)azanium
CID 12072167
1-phenyl(111C)propan-1-one
CID 11159350
1,2-diphenylethane-1,2-dione bromide
CID 86754555
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
methane;1-phenylpropan-1-one
CID 67638055
1-phenylpropan-1-one;zirconium
CID 173295106
1,2-diphenylethane-1,2-dione;ethenyl(trimethyl)azanium;bromide
CID 174526746
2-methylidene-1-phenylbutan-1-one
CID 11788458
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
benzoyloxymethyl(triethyl)azanium
CID 12602694
2-ethylsulfanyl-1-phenylethanone
CID 2776060

Frequently Asked Questions

What is the IUPAC name of benzoyl(triethyl)azanium bromide?
The IUPAC name of benzoyl(triethyl)azanium bromide (CID 12641945) is benzoyl(triethyl)azanium bromide.
What is the SMILES notation for benzoyl(triethyl)azanium bromide?
The canonical SMILES for benzoyl(triethyl)azanium bromide is CC[N+](CC)(CC)C(=O)c1ccccc1.[Br-].
What is the InChIKey of benzoyl(triethyl)azanium bromide?
The InChIKey is JKFLHTTXSUKBES-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H20NO.BrH/c1-4-14(5-2,6-3)13(15)12-10-8-7-9-11-12;/h7-11H,4-6H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzoyl(triethyl)azanium bromide?
benzoyl(triethyl)azanium bromide has a molecular weight of 286.21 g/mol, XLogP of -0.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl(triethyl)azanium bromide is sourced from PubChem (CID 12641945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).