2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide

C22H26BrNO3 — CID 161195215

IUPAC2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
SMILESC=CC(=O)OCC[N+](C)(C)CCc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H26NO3.BrH/c1-4-21(24)26-17-16-23(2,3)15-14-18-10-12-20(13-11-18)22(25)19-8-6-5-7-9-19;/h4-13H,1,14-17H2,2-3H3;1H/q+1;/p-1
InChIKeyUUGCLMJEBBOWEO-UHFFFAOYSA-M
MW432.36 g/mol
LogP0.27
Rot. Bonds9

About 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide

2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide (PubChem CID 161195215) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide.

Molecular Properties

Compound Name2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
PubChem CID161195215
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
SMILESC=CC(=O)OCC[N+](C)(C)CCc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H26NO3.BrH/c1-4-21(24)26-17-16-23(2,3)15-14-18-10-12-20(13-11-18)22(25)19-8-6-5-7-9-19;/h4-13H,1,14-17H2,2-3H3;1H/q+1;/p-1
InChIKeyUUGCLMJEBBOWEO-UHFFFAOYSA-M
XLogP0.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
CID 23037628
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 23037627
[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 86744146
2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium
CID 174378368
CID 163587098
CID 163587098
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
[4-[[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]methyl]phenyl]methyl-ethyl-dimethylazanium
CID 18413289
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
The IUPAC name of 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide (CID 161195215) is 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide.
What is the SMILES notation for 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
The canonical SMILES for 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide is C=CC(=O)OCC[N+](C)(C)CCc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
The InChIKey is UUGCLMJEBBOWEO-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO3.BrH/c1-4-21(24)26-17-16-23(2,3)15-14-18-10-12-20(13-11-18)22(25)19-8-6-5-7-9-19;/h4-13H,1,14-17H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide has a molecular weight of 432.36 g/mol, XLogP of 0.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide is sourced from PubChem (CID 161195215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).