diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide

C20H25BrN2O — CID 16427

IUPACdiethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide
SMILESCC[N+](C)(CC)CC#CC(O)(c1ccccc1)c1ccccn1.[Br-]
InChIInChI=1S/C20H25N2O.BrH/c1-4-22(3,5-2)17-11-15-20(23,18-12-7-6-8-13-18)19-14-9-10-16-21-19;/h6-10,12-14,16,23H,4-5,17H2,1-3H3;1H/q+1;/p-1
InChIKeyYTMCJJJPDORKBE-UHFFFAOYSA-M
MW389.34 g/mol
LogP-0.19
Rot. Bonds5

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

diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide (PubChem CID 16427) has the molecular formula C20H25BrN2O and a molecular weight of 389.34 g/mol. Its IUPAC name is diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide.

Molecular Properties

Compound Namediethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide
PubChem CID16427
Molecular FormulaC20H25BrN2O
Molecular Weight389.34 g/mol
Exact Mass388.12
IUPAC Namediethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide
SMILESCC[N+](C)(CC)CC#CC(O)(c1ccccc1)c1ccccn1.[Br-]
InChIInChI=1S/C20H25N2O.BrH/c1-4-22(3,5-2)17-11-15-20(23,18-12-7-6-8-13-18)19-14-9-10-16-21-19;/h6-10,12-14,16,23H,4-5,17H2,1-3H3;1H/q+1;/p-1
InChIKeyYTMCJJJPDORKBE-UHFFFAOYSA-M
XLogP-0.19
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.34
LogP ≤ 5-0.19
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide?
The IUPAC name of diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide (CID 16427) is diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide.
What is the SMILES notation for diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide?
The canonical SMILES for diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide is CC[N+](C)(CC)CC#CC(O)(c1ccccc1)c1ccccn1.[Br-].
What is the InChIKey of diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide?
The InChIKey is YTMCJJJPDORKBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H25N2O.BrH/c1-4-22(3,5-2)17-11-15-20(23,18-12-7-6-8-13-18)19-14-9-10-16-21-19;/h6-10,12-14,16,23H,4-5,17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide?
diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide has a molecular weight of 389.34 g/mol, XLogP of -0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-(4-hydroxy-4-phenyl-4-pyridin-2-ylbut-2-ynyl)-methylazanium bromide is sourced from PubChem (CID 16427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).