[5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride

C21H25BrClNO — CID 44659482

IUPAC[5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride
SMILESCC[NH+](CC)CC#CCC(O)(c1ccccc1)c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C21H24BrNO.ClH/c1-3-23(4-2)17-9-8-16-21(24,18-10-6-5-7-11-18)19-12-14-20(22)15-13-19;/h5-7,10-15,24H,3-4,16-17H2,1-2H3;1H
InChIKeyLPMBWLGTDUWXDW-UHFFFAOYSA-N
MW422.79 g/mol
LogP0.01
Rot. Bonds6

About [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride

[5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride (PubChem CID 44659482) has the molecular formula C21H25BrClNO and a molecular weight of 422.79 g/mol. Its IUPAC name is [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride.

Molecular Properties

Compound Name[5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride
PubChem CID44659482
Molecular FormulaC21H25BrClNO
Molecular Weight422.79 g/mol
Exact Mass421.08
IUPAC Name[5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride
SMILESCC[NH+](CC)CC#CCC(O)(c1ccccc1)c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C21H24BrNO.ClH/c1-3-23(4-2)17-9-8-16-21(24,18-10-6-5-7-11-18)19-12-14-20(22)15-13-19;/h5-7,10-15,24H,3-4,16-17H2,1-2H3;1H
InChIKeyLPMBWLGTDUWXDW-UHFFFAOYSA-N
XLogP0.01
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride 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 [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride?
The IUPAC name of [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride (CID 44659482) is [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride.
What is the SMILES notation for [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride?
The canonical SMILES for [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride is CC[NH+](CC)CC#CCC(O)(c1ccccc1)c1ccc(Br)cc1.[Cl-].
What is the InChIKey of [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride?
The InChIKey is LPMBWLGTDUWXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO.ClH/c1-3-23(4-2)17-9-8-16-21(24,18-10-6-5-7-11-18)19-12-14-20(22)15-13-19;/h5-7,10-15,24H,3-4,16-17H2,1-2H3;1H.
What are the key properties of [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride?
[5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride has a molecular weight of 422.79 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-5-hydroxy-5-phenylpent-2-ynyl]-diethylazanium chloride is sourced from PubChem (CID 44659482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).