2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium

C22H26NO3+ — CID 174378368

IUPAC2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium
SMILESC=CC(=O)C(O)C[N+](C)(C)CCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26NO3/c1-4-20(24)21(25)16-23(2,3)15-14-17-10-12-19(13-11-17)22(26)18-8-6-5-7-9-18/h4-13,21,25H,1,14-16H2,2-3H3/q+1
InChIKeyIXZKSLCPQQHUDU-UHFFFAOYSA-N
MW352.45 g/mol
LogP2.65
Rot. Bonds9

About 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium

2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium (PubChem CID 174378368) has the molecular formula C22H26NO3+ and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium.

Molecular Properties

Compound Name2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium
PubChem CID174378368
Molecular FormulaC22H26NO3+
Molecular Weight352.45 g/mol
Exact Mass352.19
IUPAC Name2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium
SMILESC=CC(=O)C(O)C[N+](C)(C)CCc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H26NO3/c1-4-20(24)21(25)16-23(2,3)15-14-17-10-12-19(13-11-17)22(26)18-8-6-5-7-9-18/h4-13,21,25H,1,14-16H2,2-3H3/q+1
InChIKeyIXZKSLCPQQHUDU-UHFFFAOYSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
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

2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 161195215
benzyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium chloride
CID 174771371
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
CID 175497028
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
CID 44720417
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride
CID 174849581
(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
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium?
The IUPAC name of 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium (CID 174378368) is 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium.
What is the SMILES notation for 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium?
The canonical SMILES for 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium is C=CC(=O)C(O)C[N+](C)(C)CCc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium?
The InChIKey is IXZKSLCPQQHUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26NO3/c1-4-20(24)21(25)16-23(2,3)15-14-17-10-12-19(13-11-17)22(26)18-8-6-5-7-9-18/h4-13,21,25H,1,14-16H2,2-3H3/q+1.
What are the key properties of 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium?
2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium has a molecular weight of 352.45 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenyl)ethyl-(2-hydroxy-3-oxopent-4-enyl)-dimethylazanium is sourced from PubChem (CID 174378368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).