1-bromopropyl(triphenyl)phosphanium

C21H21BrP+ — CID 22011137

IUPAC1-bromopropyl(triphenyl)phosphanium
SMILESCCC(Br)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21BrP/c1-2-21(22)23(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,2H2,1H3/q+1
InChIKeyZYHDBSRCENISKY-UHFFFAOYSA-N
MW384.28 g/mol
LogP5.11
Rot. Bonds5

About 1-bromopropyl(triphenyl)phosphanium

1-bromopropyl(triphenyl)phosphanium (PubChem CID 22011137) has the molecular formula C21H21BrP+ and a molecular weight of 384.28 g/mol. Its IUPAC name is 1-bromopropyl(triphenyl)phosphanium.

Molecular Properties

Compound Name1-bromopropyl(triphenyl)phosphanium
PubChem CID22011137
Molecular FormulaC21H21BrP+
Molecular Weight384.28 g/mol
Exact Mass383.06
IUPAC Name1-bromopropyl(triphenyl)phosphanium
SMILESCCC(Br)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21BrP/c1-2-21(22)23(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,2H2,1H3/q+1
InChIKeyZYHDBSRCENISKY-UHFFFAOYSA-N
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 55.11
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 1-bromopropyl(triphenyl)phosphanium?
The IUPAC name of 1-bromopropyl(triphenyl)phosphanium (CID 22011137) is 1-bromopropyl(triphenyl)phosphanium.
What is the SMILES notation for 1-bromopropyl(triphenyl)phosphanium?
The canonical SMILES for 1-bromopropyl(triphenyl)phosphanium is CCC(Br)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-bromopropyl(triphenyl)phosphanium?
The InChIKey is ZYHDBSRCENISKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrP/c1-2-21(22)23(18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,21H,2H2,1H3/q+1.
What are the key properties of 1-bromopropyl(triphenyl)phosphanium?
1-bromopropyl(triphenyl)phosphanium has a molecular weight of 384.28 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropyl(triphenyl)phosphanium is sourced from PubChem (CID 22011137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).