[(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide

C22H22Br2P+ — CID 20833566

IUPAC[(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide
SMILESBr.BrC/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BrP.BrH/c23-18-10-11-19-24(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-17H,18-19H2;1H/q+1;/b11-10+;
InChIKeyXJFIFZYWUOWAPZ-ASTDGNLGSA-N
MW477.20 g/mol
LogP5.51
Rot. Bonds6

About [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide

[(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide (PubChem CID 20833566) has the molecular formula C22H22Br2P+ and a molecular weight of 477.20 g/mol. Its IUPAC name is [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide.

Molecular Properties

Compound Name[(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide
PubChem CID20833566
Molecular FormulaC22H22Br2P+
Molecular Weight477.20 g/mol
Exact Mass474.98
IUPAC Name[(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide
SMILESBr.BrC/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BrP.BrH/c23-18-10-11-19-24(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-17H,18-19H2;1H/q+1;/b11-10+;
InChIKeyXJFIFZYWUOWAPZ-ASTDGNLGSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.20
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-hydroxybut-2-enyl]-triphenylphosphanium
CID 10894920
10-bromodec-2-enyl(triphenyl)phosphanium
CID 174231321
triphenyl-[(Z)-4-phenylbut-2-enyl]phosphanium
CID 11283206
12-bromododec-2-enyl(triphenyl)phosphanium chloride
CID 174231391
10-bromodec-2-enyl(triphenyl)phosphanium bromide
CID 174231358
[(E)-but-2-enyl]-triphenylphosphanium iodide
CID 19366382
triphenyl-[(E)-6-phenylhex-2-enyl]phosphanium
CID 101160336
6-chlorohex-2-enyl(triphenyl)phosphanium bromide
CID 174231395
[(2Z,4E)-hexa-2,4-dienyl]-triphenylphosphanium
CID 13156160
penta-2,4-dienyl(triphenyl)phosphanium bromide
CID 72767674
12-iodododec-2-enyl(triphenyl)phosphanium
CID 174231296
[(2Z,4Z)-hepta-2,4,6-trienyl]-triphenylphosphanium
CID 89336111

Frequently Asked Questions

What is the IUPAC name of [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide?
The IUPAC name of [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide (CID 20833566) is [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide.
What is the SMILES notation for [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide?
The canonical SMILES for [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide is Br.BrC/C=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide?
The InChIKey is XJFIFZYWUOWAPZ-ASTDGNLGSA-N. The full InChI is InChI=1S/C22H21BrP.BrH/c23-18-10-11-19-24(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-17H,18-19H2;1H/q+1;/b11-10+;.
What are the key properties of [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide?
[(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide has a molecular weight of 477.20 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-bromobut-2-enyl]-triphenylphosphanium;hydrobromide is sourced from PubChem (CID 20833566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).