3-bromopropyl(triphenyl)phosphanium bromide

C21H21Br2P — CID 2723862

IUPAC3-bromopropyl(triphenyl)phosphanium bromide
SMILESBrCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H21BrP.BrH/c22-17-10-18-23(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
InChIKeyZAHUZZUGJRPGKW-UHFFFAOYSA-M
MW464.18 g/mol
LogP1.77
Rot. Bonds6

About 3-bromopropyl(triphenyl)phosphanium bromide

3-bromopropyl(triphenyl)phosphanium bromide (PubChem CID 2723862) has the molecular formula C21H21Br2P and a molecular weight of 464.18 g/mol. Its IUPAC name is 3-bromopropyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name3-bromopropyl(triphenyl)phosphanium bromide
PubChem CID2723862
Molecular FormulaC21H21Br2P
Molecular Weight464.18 g/mol
Exact Mass461.97
IUPAC Name3-bromopropyl(triphenyl)phosphanium bromide
SMILESBrCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C21H21BrP.BrH/c22-17-10-18-23(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
InChIKeyZAHUZZUGJRPGKW-UHFFFAOYSA-M
XLogP1.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.18
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromopropyl(triphenyl)phosphanium bromide?
The IUPAC name of 3-bromopropyl(triphenyl)phosphanium bromide (CID 2723862) is 3-bromopropyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 3-bromopropyl(triphenyl)phosphanium bromide?
The canonical SMILES for 3-bromopropyl(triphenyl)phosphanium bromide is BrCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3-bromopropyl(triphenyl)phosphanium bromide?
The InChIKey is ZAHUZZUGJRPGKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21BrP.BrH/c22-17-10-18-23(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-bromopropyl(triphenyl)phosphanium bromide?
3-bromopropyl(triphenyl)phosphanium bromide has a molecular weight of 464.18 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromopropyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 2723862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).