3-azidopropyl(triphenyl)phosphanium bromide

C21H21BrN3P — CID 53362697

IUPAC3-azidopropyl(triphenyl)phosphanium bromide
SMILES[Br-].[N-]=[N+]=NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21N3P.BrH/c22-24-23-17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H/q+1;/p-1
InChIKeyXOSIAOCZDOUXLK-UHFFFAOYSA-M
MW426.30 g/mol
LogP1.68
Rot. Bonds7

About 3-azidopropyl(triphenyl)phosphanium bromide

3-azidopropyl(triphenyl)phosphanium bromide (PubChem CID 53362697) has the molecular formula C21H21BrN3P and a molecular weight of 426.30 g/mol. Its IUPAC name is 3-azidopropyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name3-azidopropyl(triphenyl)phosphanium bromide
PubChem CID53362697
Molecular FormulaC21H21BrN3P
Molecular Weight426.30 g/mol
Exact Mass425.07
IUPAC Name3-azidopropyl(triphenyl)phosphanium bromide
SMILES[Br-].[N-]=[N+]=NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21N3P.BrH/c22-24-23-17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H/q+1;/p-1
InChIKeyXOSIAOCZDOUXLK-UHFFFAOYSA-M
XLogP1.68
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-azidopropyl(triphenyl)phosphanium 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

CID 74505
CID 74505
CID 159628
CID 159628
CID 73727
CID 73727
CID 197740
CID 197740
CID 621706
CID 621706
CID 197040
CID 197040
CID 80374
CID 80374
CID 2723893
CID 2723893
CID 2724569
CID 2724569
CID 5752015
CID 5752015
CID 85524
CID 85524
CID 2723931
CID 2723931

Frequently Asked Questions

What is the IUPAC name of 3-azidopropyl(triphenyl)phosphanium bromide?
The IUPAC name of 3-azidopropyl(triphenyl)phosphanium bromide (CID 53362697) is 3-azidopropyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 3-azidopropyl(triphenyl)phosphanium bromide?
The canonical SMILES for 3-azidopropyl(triphenyl)phosphanium bromide is [Br-].[N-]=[N+]=NCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-azidopropyl(triphenyl)phosphanium bromide?
The InChIKey is XOSIAOCZDOUXLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N3P.BrH/c22-24-23-17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;/h1-9,11-16H,10,17-18H2;1H/q+1;/p-1.
What are the key properties of 3-azidopropyl(triphenyl)phosphanium bromide?
3-azidopropyl(triphenyl)phosphanium bromide has a molecular weight of 426.30 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidopropyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 53362697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).