4-(4-acetylphenoxy)butyl-trimethylazanium bromide

C15H24BrNO2 — CID 71336135

IUPAC4-(4-acetylphenoxy)butyl-trimethylazanium bromide
SMILESCC(=O)c1ccc(OCCCC[N+](C)(C)C)cc1.[Br-]
InChIInChI=1S/C15H24NO2.BrH/c1-13(17)14-7-9-15(10-8-14)18-12-6-5-11-16(2,3)4;/h7-10H,5-6,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyHQMTUAGTVQPGHE-UHFFFAOYSA-M
MW330.27 g/mol
LogP-0.24
Rot. Bonds7

About 4-(4-acetylphenoxy)butyl-trimethylazanium bromide

4-(4-acetylphenoxy)butyl-trimethylazanium bromide (PubChem CID 71336135) has the molecular formula C15H24BrNO2 and a molecular weight of 330.27 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)butyl-trimethylazanium bromide.

Molecular Properties

Compound Name4-(4-acetylphenoxy)butyl-trimethylazanium bromide
PubChem CID71336135
Molecular FormulaC15H24BrNO2
Molecular Weight330.27 g/mol
Exact Mass329.10
IUPAC Name4-(4-acetylphenoxy)butyl-trimethylazanium bromide
SMILESCC(=O)c1ccc(OCCCC[N+](C)(C)C)cc1.[Br-]
InChIInChI=1S/C15H24NO2.BrH/c1-13(17)14-7-9-15(10-8-14)18-12-6-5-11-16(2,3)4;/h7-10H,5-6,11-12H2,1-4H3;1H/q+1;/p-1
InChIKeyHQMTUAGTVQPGHE-UHFFFAOYSA-M
XLogP-0.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[6-[3-[6-(4-acetylphenoxy)hexoxy]phenoxy]hexoxy]phenyl]ethanone
CID 23520521
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673
1-(4-but-3-ynoxyphenyl)ethanone
CID 24705601
1-[4-[2-[(4-acetylphenoxy)methoxy]ethoxy]phenyl]ethanone
CID 20752101
2-(4-acetylphenoxy)ethylboronic acid
CID 130141835
1-[4-[4-(4-propoxyphenyl)phenyl]phenyl]ethanone
CID 59457885
trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
CID 100928336
1-[4-[(4-butoxyphenoxy)methyl]phenyl]ethanone
CID 2216486
1-(4-acetylphenoxy)heptan-4-one
CID 155105083
1-[4-[[4-(4-sulfanylbutoxy)phenyl]diazenyl]phenyl]ethanone
CID 132517146
1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanone
CID 112687603
1-[4-[3-(diethylamino)propoxy]phenyl]ethanone;methane
CID 161301503

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)butyl-trimethylazanium bromide?
The IUPAC name of 4-(4-acetylphenoxy)butyl-trimethylazanium bromide (CID 71336135) is 4-(4-acetylphenoxy)butyl-trimethylazanium bromide.
What is the SMILES notation for 4-(4-acetylphenoxy)butyl-trimethylazanium bromide?
The canonical SMILES for 4-(4-acetylphenoxy)butyl-trimethylazanium bromide is CC(=O)c1ccc(OCCCC[N+](C)(C)C)cc1.[Br-].
What is the InChIKey of 4-(4-acetylphenoxy)butyl-trimethylazanium bromide?
The InChIKey is HQMTUAGTVQPGHE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H24NO2.BrH/c1-13(17)14-7-9-15(10-8-14)18-12-6-5-11-16(2,3)4;/h7-10H,5-6,11-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-(4-acetylphenoxy)butyl-trimethylazanium bromide?
4-(4-acetylphenoxy)butyl-trimethylazanium bromide has a molecular weight of 330.27 g/mol, XLogP of -0.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylphenoxy)butyl-trimethylazanium bromide is sourced from PubChem (CID 71336135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).