trimethyl(3-phenylprop-2-ynyl)azanium bromide

C12H16BrN — CID 12757318

IUPACtrimethyl(3-phenylprop-2-ynyl)azanium bromide
SMILESC[N+](C)(C)CC#Cc1ccccc1.[Br-]
InChIInChI=1S/C12H16N.BrH/c1-13(2,3)11-7-10-12-8-5-4-6-9-12;/h4-6,8-9H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyDGTPOYZHULVGCY-UHFFFAOYSA-M
MW254.17 g/mol
LogP-1.25
Rot. Bonds1

About trimethyl(3-phenylprop-2-ynyl)azanium bromide

trimethyl(3-phenylprop-2-ynyl)azanium bromide (PubChem CID 12757318) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is trimethyl(3-phenylprop-2-ynyl)azanium bromide.

Molecular Properties

Compound Nametrimethyl(3-phenylprop-2-ynyl)azanium bromide
PubChem CID12757318
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Nametrimethyl(3-phenylprop-2-ynyl)azanium bromide
SMILESC[N+](C)(C)CC#Cc1ccccc1.[Br-]
InChIInChI=1S/C12H16N.BrH/c1-13(2,3)11-7-10-12-8-5-4-6-9-12;/h4-6,8-9H,11H2,1-3H3;1H/q+1;/p-1
InChIKeyDGTPOYZHULVGCY-UHFFFAOYSA-M
XLogP-1.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze trimethyl(3-phenylprop-2-ynyl)azanium bromide 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

Selegiline
CID 26757
N,N-Dimethylphenylethylamine
CID 25125
(+-)-Selegiline
CID 5195
Benzyltrimethylammonium bromide
CID 21449
(+)-Selegiline
CID 199605
1-(3-Phenyl-2-propyn-1-yl)piperidine
CID 200711
3-Phenylprop-2-yn-1-amine hydrochloride
CID 11957674
Methyl-(5-phenyl-pentyl)-propyl-amine
CID 18790258
1-(3-Phenylprop-2-yn-1-yl)piperidine hydrochloride
CID 2827420
N,N-dimethyl-1-phenylhex-5-en-1-yn-3-amine
CID 647249
N,N-dimethyl-3-phenylprop-2-ynamide
CID 916350
(4-Hydroxy-but-2-ynyl)-(3-phenyl-prop-2-ynyl)-dipropyl-ammonium
CID 12102113

Frequently Asked Questions

What is the IUPAC name of trimethyl(3-phenylprop-2-ynyl)azanium bromide?
The IUPAC name of trimethyl(3-phenylprop-2-ynyl)azanium bromide (CID 12757318) is trimethyl(3-phenylprop-2-ynyl)azanium bromide.
What is the SMILES notation for trimethyl(3-phenylprop-2-ynyl)azanium bromide?
The canonical SMILES for trimethyl(3-phenylprop-2-ynyl)azanium bromide is C[N+](C)(C)CC#Cc1ccccc1.[Br-].
What is the InChIKey of trimethyl(3-phenylprop-2-ynyl)azanium bromide?
The InChIKey is DGTPOYZHULVGCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H16N.BrH/c1-13(2,3)11-7-10-12-8-5-4-6-9-12;/h4-6,8-9H,11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl(3-phenylprop-2-ynyl)azanium bromide?
trimethyl(3-phenylprop-2-ynyl)azanium bromide has a molecular weight of 254.17 g/mol, XLogP of -1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl(3-phenylprop-2-ynyl)azanium bromide is sourced from PubChem (CID 12757318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).