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

C22H26ClNO3 — CID 86744144

IUPAC(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C22H26NO3.ClH/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
InChIKeyUSAQEDOQAPPKMD-UHFFFAOYSA-M
MW387.91 g/mol
LogP0.62
Rot. Bonds8

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

(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride (PubChem CID 86744144) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
PubChem CID86744144
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
SMILESC=C(C)C(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Cl-]
InChIInChI=1S/C22H26NO3.ClH/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
InChIKeyUSAQEDOQAPPKMD-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 ≤ 500387.91
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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Related Compounds

benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
CID 87536903
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(naphthalen-2-ylmethyl)azanium
CID 19917679
benzyl-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
CID 139823019
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 142702934
(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 71667727
(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide
CID 158276235
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(phenylmethoxymethyl)azanium
CID 174680990
ethane;bis(ethyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium);toluene
CID 54340892
2-(4-benzoylphenoxy)carbonyloxyethyl 2-methylprop-2-enoate
CID 22892321

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
The IUPAC name of (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride (CID 86744144) is (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride.
What is the SMILES notation for (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
The canonical SMILES for (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride is C=C(C)C(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.[Cl-].
What is the InChIKey of (4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride?
The InChIKey is USAQEDOQAPPKMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO3.ClH/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 chloride?
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride has a molecular weight of 387.91 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 chloride is sourced from PubChem (CID 86744144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).