(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium

C21H24NO3+ — CID 23037627

IUPAC(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(C)Cc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H24NO3/c1-4-20(23)25-14-13-22(2,3)16-17-9-8-12-19(15-17)21(24)18-10-6-5-7-11-18/h4-12,15H,1,13-14,16H2,2-3H3/q+1
InChIKeyWWUFNHCSJLUHSC-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.22
Rot. Bonds8

About (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium

(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium (PubChem CID 23037627) has the molecular formula C21H24NO3+ and a molecular weight of 338.43 g/mol. Its IUPAC name is (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium.

Molecular Properties

Compound Name(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
PubChem CID23037627
Molecular FormulaC21H24NO3+
Molecular Weight338.43 g/mol
Exact Mass338.18
IUPAC Name(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
SMILESC=CC(=O)OCC[N+](C)(C)Cc1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H24NO3/c1-4-20(23)25-14-13-22(2,3)16-17-9-8-12-19(15-17)21(24)18-10-6-5-7-11-18/h4-12,15H,1,13-14,16H2,2-3H3/q+1
InChIKeyWWUFNHCSJLUHSC-UHFFFAOYSA-N
XLogP3.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.22
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
2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 161195215
[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 86744146
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
CID 23037628
[4-[[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]methyl]phenyl]methyl-ethyl-dimethylazanium
CID 18413289
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009
(3-chlorophenyl)methyl-ethyl-methyl-(2-prop-2-enoyloxyethyl)azanium
CID 141131616
benzylphosphanyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;hydrobromide
CID 174745644
benzyl-ethyl-methyl-(3-prop-2-enoyloxypropyl)azanium iodide
CID 141382703
CID 163587098
CID 163587098

Frequently Asked Questions

What is the IUPAC name of (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium?
The IUPAC name of (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium (CID 23037627) is (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium.
What is the SMILES notation for (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium?
The canonical SMILES for (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium is C=CC(=O)OCC[N+](C)(C)Cc1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium?
The InChIKey is WWUFNHCSJLUHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO3/c1-4-20(23)25-14-13-22(2,3)16-17-9-8-12-19(15-17)21(24)18-10-6-5-7-11-18/h4-12,15H,1,13-14,16H2,2-3H3/q+1.
What are the key properties of (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium?
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium has a molecular weight of 338.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium is sourced from PubChem (CID 23037627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).