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

C21H24BrNO3 — CID 22062597

IUPAC(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
SMILESC=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H24NO3.BrH/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;/h4-13H,1,14-16H2,2-3H3;1H/q+1;/p-1
InChIKeyJKXUAKAQFISCCT-UHFFFAOYSA-M
MW418.33 g/mol
LogP0.23
Rot. Bonds8

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

(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide (PubChem CID 22062597) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
PubChem CID22062597
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Name(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
SMILESC=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C21H24NO3.BrH/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;/h4-13H,1,14-16H2,2-3H3;1H/q+1;/p-1
InChIKeyJKXUAKAQFISCCT-UHFFFAOYSA-M
XLogP0.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 50.23
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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Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
The IUPAC name of (4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide (CID 22062597) is (4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide.
What is the SMILES notation for (4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
The canonical SMILES for (4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide is C=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
The InChIKey is JKXUAKAQFISCCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24NO3.BrH/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;/h4-13H,1,14-16H2,2-3H3;1H/q+1;/p-1.
What are the key properties of (4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
(4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide has a molecular weight of 418.33 g/mol, XLogP of 0.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide is sourced from PubChem (CID 22062597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).