butan-2-yl(triphenyl)phosphanium bromide

C22H24BrP — CID 3083826

IUPACbutan-2-yl(triphenyl)phosphanium bromide
SMILESCCC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H24P.BrH/c1-3-19(2)23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyHKWAYXKPYJOYEL-UHFFFAOYSA-M
MW399.31 g/mol
LogP1.78
Rot. Bonds5

About butan-2-yl(triphenyl)phosphanium bromide

butan-2-yl(triphenyl)phosphanium bromide (PubChem CID 3083826) has the molecular formula C22H24BrP and a molecular weight of 399.31 g/mol. Its IUPAC name is butan-2-yl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Namebutan-2-yl(triphenyl)phosphanium bromide
PubChem CID3083826
Molecular FormulaC22H24BrP
Molecular Weight399.31 g/mol
Exact Mass398.08
IUPAC Namebutan-2-yl(triphenyl)phosphanium bromide
SMILESCCC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H24P.BrH/c1-3-19(2)23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1
InChIKeyHKWAYXKPYJOYEL-UHFFFAOYSA-M
XLogP1.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl(triphenyl)phosphanium bromide?
The IUPAC name of butan-2-yl(triphenyl)phosphanium bromide (CID 3083826) is butan-2-yl(triphenyl)phosphanium bromide.
What is the SMILES notation for butan-2-yl(triphenyl)phosphanium bromide?
The canonical SMILES for butan-2-yl(triphenyl)phosphanium bromide is CCC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of butan-2-yl(triphenyl)phosphanium bromide?
The InChIKey is HKWAYXKPYJOYEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24P.BrH/c1-3-19(2)23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1.
What are the key properties of butan-2-yl(triphenyl)phosphanium bromide?
butan-2-yl(triphenyl)phosphanium bromide has a molecular weight of 399.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl(triphenyl)phosphanium bromide is sourced from PubChem (CID 3083826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).