(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium

C22H26NO3+ — CID 142702934

IUPAC(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OC(C)[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26NO3/c1-16(2)22(25)26-17(3)23(4,5)15-18-11-13-20(14-12-18)21(24)19-9-7-6-8-10-19/h6-14,17H,1,15H2,2-5H3/q+1
InChIKeyRBZXOJKBUKDJKM-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.96
Rot. Bonds7

About (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium

(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 142702934) has the molecular formula C22H26NO3+ and a molecular weight of 352.45 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID142702934
Molecular FormulaC22H26NO3+
Molecular Weight352.45 g/mol
Exact Mass352.19
IUPAC Name(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OC(C)[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26NO3/c1-16(2)22(25)26-17(3)23(4,5)15-18-11-13-20(14-12-18)21(24)19-9-7-6-8-10-19/h6-14,17H,1,15H2,2-5H3/q+1
InChIKeyRBZXOJKBUKDJKM-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 21188240
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
4-aminopentan-2-yl 2-methylprop-2-enoate;diphenylmethanone
CID 175127791
benzyl-dimethyl-[1-(2-methylprop-2-enoyloxy)butyl]azanium bromide
CID 142712837
benzyl-methyl-(2-methylprop-2-enoyloxy)-propan-2-ylazanium
CID 87274161
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]-propylazanium bromide
CID 175171875
(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride
CID 174849581
ethane;ethyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140517255
bis(diphenylmethanone);2-methylprop-2-enoic acid
CID 175044660
(4-benzoylphenyl)methyl-ethynyl-dimethylazanium
CID 173282660

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 142702934) is (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OC(C)[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is RBZXOJKBUKDJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO3/c1-16(2)22(25)26-17(3)23(4,5)15-18-11-13-20(14-12-18)21(24)19-9-7-6-8-10-19/h6-14,17H,1,15H2,2-5H3/q+1.
What are the key properties of (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium?
(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 352.45 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 142702934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).