2-bromopropyl(triphenyl)phosphanium;hydrobromide

C21H22Br2P+ — CID 174746929

IUPAC2-bromopropyl(triphenyl)phosphanium;hydrobromide
SMILESBr.CC(Br)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21BrP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16,18H,17H2,1H3;1H/q+1;
InChIKeyCLOLNJJHKFWBQE-UHFFFAOYSA-N
MW465.19 g/mol
LogP5.34
Rot. Bonds5

About 2-bromopropyl(triphenyl)phosphanium;hydrobromide

2-bromopropyl(triphenyl)phosphanium;hydrobromide (PubChem CID 174746929) has the molecular formula C21H22Br2P+ and a molecular weight of 465.19 g/mol. Its IUPAC name is 2-bromopropyl(triphenyl)phosphanium;hydrobromide.

Molecular Properties

Compound Name2-bromopropyl(triphenyl)phosphanium;hydrobromide
PubChem CID174746929
Molecular FormulaC21H22Br2P+
Molecular Weight465.19 g/mol
Exact Mass462.98
IUPAC Name2-bromopropyl(triphenyl)phosphanium;hydrobromide
SMILESBr.CC(Br)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21BrP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16,18H,17H2,1H3;1H/q+1;
InChIKeyCLOLNJJHKFWBQE-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.19
LogP ≤ 55.34
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 2-bromopropyl(triphenyl)phosphanium;hydrobromide?
The IUPAC name of 2-bromopropyl(triphenyl)phosphanium;hydrobromide (CID 174746929) is 2-bromopropyl(triphenyl)phosphanium;hydrobromide.
What is the SMILES notation for 2-bromopropyl(triphenyl)phosphanium;hydrobromide?
The canonical SMILES for 2-bromopropyl(triphenyl)phosphanium;hydrobromide is Br.CC(Br)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-bromopropyl(triphenyl)phosphanium;hydrobromide?
The InChIKey is CLOLNJJHKFWBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrP.BrH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16,18H,17H2,1H3;1H/q+1;.
What are the key properties of 2-bromopropyl(triphenyl)phosphanium;hydrobromide?
2-bromopropyl(triphenyl)phosphanium;hydrobromide has a molecular weight of 465.19 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropyl(triphenyl)phosphanium;hydrobromide is sourced from PubChem (CID 174746929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).