(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide

C22H28BrNO4 — CID 23037628

IUPAC(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
SMILESC=CC(=O)OCC[N+](C)(C)C.COc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H12O2.C8H16NO2.BrH/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;1-5-8(10)11-7-6-9(2,3)4;/h2-10H,1H3;5H,1,6-7H2,2-4H3;1H/q;+1;/p-1
InChIKeyHUMHSUFBHLZVDN-UHFFFAOYSA-M
MW450.37 g/mol
LogP0.35
Rot. Bonds7

About (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide

(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide (PubChem CID 23037628) has the molecular formula C22H28BrNO4 and a molecular weight of 450.37 g/mol. Its IUPAC name is (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide.

Molecular Properties

Compound Name(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
PubChem CID23037628
Molecular FormulaC22H28BrNO4
Molecular Weight450.37 g/mol
Exact Mass449.12
IUPAC Name(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
SMILESC=CC(=O)OCC[N+](C)(C)C.COc1ccc(C(=O)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C14H12O2.C8H16NO2.BrH/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;1-5-8(10)11-7-6-9(2,3)4;/h2-10H,1H3;5H,1,6-7H2,2-4H3;1H/q;+1;/p-1
InChIKeyHUMHSUFBHLZVDN-UHFFFAOYSA-M
XLogP0.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.37
LogP ≤ 50.35
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

2-[4-(4-methoxybenzoyl)phenoxy]ethyl prop-2-enoate
CID 67393291
[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 86744146
2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 161195215
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 23037627
4-methoxyaniline;4-(5-prop-2-enoyloxypentoxy)benzoic acid
CID 70364014
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
3-(4-benzoylphenoxy)carbonyloxypropyl prop-2-enoate
CID 22892324
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
methyl prop-2-enoate;2-phenoxyethyl prop-2-enoate
CID 174741391

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide?
The IUPAC name of (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide (CID 23037628) is (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide.
What is the SMILES notation for (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide?
The canonical SMILES for (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide is C=CC(=O)OCC[N+](C)(C)C.COc1ccc(C(=O)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide?
The InChIKey is HUMHSUFBHLZVDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12O2.C8H16NO2.BrH/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11;1-5-8(10)11-7-6-9(2,3)4;/h2-10H,1H3;5H,1,6-7H2,2-4H3;1H/q;+1;/p-1.
What are the key properties of (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide?
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide has a molecular weight of 450.37 g/mol, XLogP of 0.35, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide is sourced from PubChem (CID 23037628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).