dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium

C12H16NO+ — CID 134924771

IUPACdimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium
SMILESCC(CC(=O)c1ccccc1)=[N+](C)C
InChIInChI=1S/C12H16NO/c1-10(13(2)3)9-12(14)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/q+1
InChIKeyBRHQCEVFDWJFSE-UHFFFAOYSA-N
MW190.27 g/mol
LogP1.99
Rot. Bonds3

About dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium

dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium (PubChem CID 134924771) has the molecular formula C12H16NO+ and a molecular weight of 190.27 g/mol. Its IUPAC name is dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium.

Molecular Properties

Compound Namedimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium
PubChem CID134924771
Molecular FormulaC12H16NO+
Molecular Weight190.27 g/mol
Exact Mass190.12
IUPAC Namedimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium
SMILESCC(CC(=O)c1ccccc1)=[N+](C)C
InChIInChI=1S/C12H16NO/c1-10(13(2)3)9-12(14)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/q+1
InChIKeyBRHQCEVFDWJFSE-UHFFFAOYSA-N
XLogP1.99
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium 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

(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
erbium;1-phenylbutane-1,3-dione
CID 175058632
(Z)-3-methyl-1-phenylpent-3-en-1-one
CID 101075943
silver 3-oxo-3-phenylpropanoate
CID 86633512
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
4-methyl-1-phenylpent-4-ene-1,3-dione
CID 15683513
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
1-phenyldecane-1,3,6,9-tetrone
CID 132518013
1-phenyl(111C)propan-1-one
CID 11159350
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200

Frequently Asked Questions

What is the IUPAC name of dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium?
The IUPAC name of dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium (CID 134924771) is dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium.
What is the SMILES notation for dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium?
The canonical SMILES for dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium is CC(CC(=O)c1ccccc1)=[N+](C)C.
What is the InChIKey of dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium?
The InChIKey is BRHQCEVFDWJFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO/c1-10(13(2)3)9-12(14)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3/q+1.
What are the key properties of dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium?
dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium has a molecular weight of 190.27 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(4-oxo-4-phenylbutan-2-ylidene)azanium is sourced from PubChem (CID 134924771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).