3-methylbut-2-enyl(triphenyl)phosphanium bromide

C23H24BrP — CID 3083722

IUPAC3-methylbut-2-enyl(triphenyl)phosphanium bromide
SMILESCC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H24P.BrH/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-18H,19H2,1-2H3;1H/q+1;/p-1
InChIKeyFTMCNCGWNJMMQS-UHFFFAOYSA-M
MW411.32 g/mol
LogP1.95
Rot. Bonds5

About 3-methylbut-2-enyl(triphenyl)phosphanium bromide

3-methylbut-2-enyl(triphenyl)phosphanium bromide (PubChem CID 3083722) has the molecular formula C23H24BrP and a molecular weight of 411.32 g/mol. Its IUPAC name is 3-methylbut-2-enyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name3-methylbut-2-enyl(triphenyl)phosphanium bromide
PubChem CID3083722
Molecular FormulaC23H24BrP
Molecular Weight411.32 g/mol
Exact Mass410.08
IUPAC Name3-methylbut-2-enyl(triphenyl)phosphanium bromide
SMILESCC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C23H24P.BrH/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-18H,19H2,1-2H3;1H/q+1;/p-1
InChIKeyFTMCNCGWNJMMQS-UHFFFAOYSA-M
XLogP1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl(triphenyl)phosphanium bromide?
The IUPAC name of 3-methylbut-2-enyl(triphenyl)phosphanium bromide (CID 3083722) is 3-methylbut-2-enyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 3-methylbut-2-enyl(triphenyl)phosphanium bromide?
The canonical SMILES for 3-methylbut-2-enyl(triphenyl)phosphanium bromide is CC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3-methylbut-2-enyl(triphenyl)phosphanium bromide?
The InChIKey is FTMCNCGWNJMMQS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24P.BrH/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-18H,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-methylbut-2-enyl(triphenyl)phosphanium bromide?
3-methylbut-2-enyl(triphenyl)phosphanium bromide has a molecular weight of 411.32 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 3083722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).