(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

C22H26BrNO3 — CID 22142051

IUPAC(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H26NO3.BrH/c1-17(2)22(25)26-15-14-23(3,4)16-18-10-12-20(13-11-18)21(24)19-8-6-5-7-9-19;/h5-13H,1,14-16H2,2-4H3;1H/q+1;/p-1
InChIKeyRSHXZKLIFYUPQL-UHFFFAOYSA-M
MW432.36 g/mol
LogP0.62
Rot. Bonds8

About (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide

(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (PubChem CID 22142051) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
PubChem CID22142051
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Name(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H26NO3.BrH/c1-17(2)22(25)26-15-14-23(3,4)16-18-10-12-20(13-11-18)21(24)19-8-6-5-7-9-19;/h5-13H,1,14-16H2,2-4H3;1H/q+1;/p-1
InChIKeyRSHXZKLIFYUPQL-UHFFFAOYSA-M
XLogP0.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 50.62
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-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The IUPAC name of (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide (CID 22142051) is (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide.
What is the SMILES notation for (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The canonical SMILES for (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is C=C(C)C(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
The InChIKey is RSHXZKLIFYUPQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO3.BrH/c1-17(2)22(25)26-15-14-23(3,4)16-18-10-12-20(13-11-18)21(24)19-8-6-5-7-9-19;/h5-13H,1,14-16H2,2-4H3;1H/q+1;/p-1.
What are the key properties of (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide?
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide has a molecular weight of 432.36 g/mol, XLogP of 0.62, 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-(2-methylprop-2-enoyloxy)ethyl]azanium bromide is sourced from PubChem (CID 22142051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).