(4-benzoylphenyl)methyl-ethynyl-dimethylazanium

C18H18NO+ — CID 173282660

IUPAC(4-benzoylphenyl)methyl-ethynyl-dimethylazanium
SMILESC#C[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18NO/c1-4-19(2,3)14-15-10-12-17(13-11-15)18(20)16-8-6-5-7-9-16/h1,5-13H,14H2,2-3H3/q+1
InChIKeyIFYIOTJQMIFAFV-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.08
Rot. Bonds4

About (4-benzoylphenyl)methyl-ethynyl-dimethylazanium

(4-benzoylphenyl)methyl-ethynyl-dimethylazanium (PubChem CID 173282660) has the molecular formula C18H18NO+ and a molecular weight of 264.35 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-ethynyl-dimethylazanium.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-ethynyl-dimethylazanium
PubChem CID173282660
Molecular FormulaC18H18NO+
Molecular Weight264.35 g/mol
Exact Mass264.14
IUPAC Name(4-benzoylphenyl)methyl-ethynyl-dimethylazanium
SMILESC#C[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C18H18NO/c1-4-19(2,3)14-15-10-12-17(13-11-15)18(20)16-8-6-5-7-9-16/h1,5-13H,14H2,2-3H3/q+1
InChIKeyIFYIOTJQMIFAFV-UHFFFAOYSA-N
XLogP3.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4-benzoylphenyl)methyl-ethynyl-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride
CID 174849581
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
(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
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
2-(4-benzoylphenyl)acetonitrile
CID 12827846
[4-(hydroperoxymethyl)phenyl]-phenylmethanone
CID 140726155
[4-(methyltellurinylmethyl)phenyl]-phenylmethanone
CID 175127821
(4-benzoylphenyl)methyl-dimethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 142702934
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
disodium;diphenylmethanone
CID 19380838

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-ethynyl-dimethylazanium?
The IUPAC name of (4-benzoylphenyl)methyl-ethynyl-dimethylazanium (CID 173282660) is (4-benzoylphenyl)methyl-ethynyl-dimethylazanium.
What is the SMILES notation for (4-benzoylphenyl)methyl-ethynyl-dimethylazanium?
The canonical SMILES for (4-benzoylphenyl)methyl-ethynyl-dimethylazanium is C#C[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl)methyl-ethynyl-dimethylazanium?
The InChIKey is IFYIOTJQMIFAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18NO/c1-4-19(2,3)14-15-10-12-17(13-11-15)18(20)16-8-6-5-7-9-16/h1,5-13H,14H2,2-3H3/q+1.
What are the key properties of (4-benzoylphenyl)methyl-ethynyl-dimethylazanium?
(4-benzoylphenyl)methyl-ethynyl-dimethylazanium has a molecular weight of 264.35 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-ethynyl-dimethylazanium is sourced from PubChem (CID 173282660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).