3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide

C36H58BrNO2 — CID 154729646

IUPAC3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCOc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C36H58NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-37(2,3)31-23-32-39-35-28-26-34(27-29-35)36(38)33-24-20-19-21-25-33;/h19-21,24-29H,4-18,22-23,30-32H2,1-3H3;1H/q+1;/p-1
InChIKeyOMXGWFKZBDFSKA-UHFFFAOYSA-M
MW616.77 g/mol
LogP7.03
Rot. Bonds24

About 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide

3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide (PubChem CID 154729646) has the molecular formula C36H58BrNO2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide.

Molecular Properties

Compound Name3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
PubChem CID154729646
Molecular FormulaC36H58BrNO2
Molecular Weight616.77 g/mol
Exact Mass615.37
IUPAC Name3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCOc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C36H58NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-37(2,3)31-23-32-39-35-28-26-34(27-29-35)36(38)33-24-20-19-21-25-33;/h19-21,24-29H,4-18,22-23,30-32H2,1-3H3;1H/q+1;/p-1
InChIKeyOMXGWFKZBDFSKA-UHFFFAOYSA-M
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 57.03
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

3-(4-benzoyl-3-hydroxyphenoxy)propyl-dodecyl-dimethylazanium
CID 59746989
dimethyl-(2-phenoxyethyl)-tetradecylazanium bromide
CID 175368391
2-[(4-benzoylphenyl)carbamoyloxy]ethyl-dimethyl-octylazanium
CID 163438936
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
dodecyl-dimethyl-(2-phenoxyethyl)azanium fluoride
CID 25008457
3-(4-benzoylphenoxy)propyl-dimethyl-[3-(naphthalen-1-ylsulfonylamino)propyl]azanium bromide
CID 126622054
3-(4-benzoylphenoxy)propyl-[3-(dimethylsulfamoylamino)propyl]-dimethylazanium
CID 126639105
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
decyl-ethyl-dimethylazanium;4-hexoxybenzoate
CID 162085634
potassium;6-(4-benzoylphenoxy)hexyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-methyl-propylazanium;[4-(6-bromohexoxy)phenyl]-phenylmethanone;N-methyl-N-propylpropanamide;pentane;hydroxide;diiodide
CID 160561689

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide?
The IUPAC name of 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide (CID 154729646) is 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide.
What is the SMILES notation for 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide?
The canonical SMILES for 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCOc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide?
The InChIKey is OMXGWFKZBDFSKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H58NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-37(2,3)31-23-32-39-35-28-26-34(27-29-35)36(38)33-24-20-19-21-25-33;/h19-21,24-29H,4-18,22-23,30-32H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide?
3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide has a molecular weight of 616.77 g/mol, XLogP of 7.03, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide is sourced from PubChem (CID 154729646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).