(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide

C18H21BrN2O — CID 16429

IUPAC(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide
SMILESC[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccn1.[Br-]
InChIInChI=1S/C18H21N2O.BrH/c1-20(2,3)15-9-13-18(21,16-10-5-4-6-11-16)17-12-7-8-14-19-17;/h4-8,10-12,14,21H,15H2,1-3H3;1H/q+1;/p-1
InChIKeyITUWZGNLDNDFGV-UHFFFAOYSA-M
MW361.28 g/mol
LogP-0.97
Rot. Bonds3

About (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide

(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide (PubChem CID 16429) has the molecular formula C18H21BrN2O and a molecular weight of 361.28 g/mol. Its IUPAC name is (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide.

Molecular Properties

Compound Name(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide
PubChem CID16429
Molecular FormulaC18H21BrN2O
Molecular Weight361.28 g/mol
Exact Mass360.08
IUPAC Name(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide
SMILESC[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccn1.[Br-]
InChIInChI=1S/C18H21N2O.BrH/c1-20(2,3)15-9-13-18(21,16-10-5-4-6-11-16)17-12-7-8-14-19-17;/h4-8,10-12,14,21H,15H2,1-3H3;1H/q+1;/p-1
InChIKeyITUWZGNLDNDFGV-UHFFFAOYSA-M
XLogP-0.97
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide?
The IUPAC name of (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide (CID 16429) is (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide.
What is the SMILES notation for (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide?
The canonical SMILES for (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide is C[N+](C)(C)CC#CC(O)(c1ccccc1)c1ccccn1.[Br-].
What is the InChIKey of (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide?
The InChIKey is ITUWZGNLDNDFGV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N2O.BrH/c1-20(2,3)15-9-13-18(21,16-10-5-4-6-11-16)17-12-7-8-14-19-17;/h4-8,10-12,14,21H,15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide?
(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide has a molecular weight of 361.28 g/mol, XLogP of -0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-trimethylazanium bromide is sourced from PubChem (CID 16429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).