[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide

C22H26BrNO4 — CID 86744146

IUPAC[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
SMILESC=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccc(OC)cc2)cc1.[Br-]
InChIInChI=1S/C22H26NO4.BrH/c1-5-21(24)27-15-14-23(2,3)16-17-6-8-18(9-7-17)22(25)19-10-12-20(26-4)13-11-19;/h5-13H,1,14-16H2,2-4H3;1H/q+1;/p-1
InChIKeyZSLHRKMOWUKGOH-UHFFFAOYSA-M
MW448.36 g/mol
LogP0.24
Rot. Bonds9

About [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide

[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide (PubChem CID 86744146) has the molecular formula C22H26BrNO4 and a molecular weight of 448.36 g/mol. Its IUPAC name is [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide.

Molecular Properties

Compound Name[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
PubChem CID86744146
Molecular FormulaC22H26BrNO4
Molecular Weight448.36 g/mol
Exact Mass447.10
IUPAC Name[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
SMILESC=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccc(OC)cc2)cc1.[Br-]
InChIInChI=1S/C22H26NO4.BrH/c1-5-21(24)27-15-14-23(2,3)16-17-6-8-18(9-7-17)22(25)19-10-12-20(26-4)13-11-19;/h5-13H,1,14-16H2,2-4H3;1H/q+1;/p-1
InChIKeyZSLHRKMOWUKGOH-UHFFFAOYSA-M
XLogP0.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.36
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
(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
2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 161195215
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 23037627
[4-(2-prop-2-enoyloxyethyl)phenyl] 4-methoxybenzoate
CID 145097179
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
The IUPAC name of [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide (CID 86744146) is [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide.
What is the SMILES notation for [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
The canonical SMILES for [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide is C=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccc(OC)cc2)cc1.[Br-].
What is the InChIKey of [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
The InChIKey is ZSLHRKMOWUKGOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26NO4.BrH/c1-5-21(24)27-15-14-23(2,3)16-17-6-8-18(9-7-17)22(25)19-10-12-20(26-4)13-11-19;/h5-13H,1,14-16H2,2-4H3;1H/q+1;/p-1.
What are the key properties of [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide?
[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide has a molecular weight of 448.36 g/mol, XLogP of 0.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide is sourced from PubChem (CID 86744146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).