3,3-dimethylbutyl(triphenyl)phosphanium bromide

C24H28BrP — CID 71363385

IUPAC3,3-dimethylbutyl(triphenyl)phosphanium bromide
SMILESCC(C)(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H28P.BrH/c1-24(2,3)19-20-25(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyRUVWUZMXNOEIFX-UHFFFAOYSA-M
MW427.37 g/mol
LogP2.42
Rot. Bonds5

About 3,3-dimethylbutyl(triphenyl)phosphanium bromide

3,3-dimethylbutyl(triphenyl)phosphanium bromide (PubChem CID 71363385) has the molecular formula C24H28BrP and a molecular weight of 427.37 g/mol. Its IUPAC name is 3,3-dimethylbutyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name3,3-dimethylbutyl(triphenyl)phosphanium bromide
PubChem CID71363385
Molecular FormulaC24H28BrP
Molecular Weight427.37 g/mol
Exact Mass426.11
IUPAC Name3,3-dimethylbutyl(triphenyl)phosphanium bromide
SMILESCC(C)(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H28P.BrH/c1-24(2,3)19-20-25(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,19-20H2,1-3H3;1H/q+1;/p-1
InChIKeyRUVWUZMXNOEIFX-UHFFFAOYSA-M
XLogP2.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.37
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
3,3-diethoxybutyl(triphenyl)phosphanium bromide
CID 87799243
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
(4-carboxy-3,3,4-trimethylpentyl)-triphenylphosphanium
CID 59411838
palladium;triphenyl(2-triphenylphosphaniumylethyl)phosphanium
CID 87290696
triphenyl(propyl)phosphanium;hydrochloride
CID 118516578
[2-methyl-3-triphenylphosphaniumyl-2-(triphenylphosphaniumylmethyl)propyl]-triphenylphosphanium
CID 101168782
2-hydroxyethyl(triphenyl)phosphanium bromide
CID 2733550
triphenyl(2,5,5-trimethylhexan-2-yl)phosphanium
CID 166960898
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
nonyl(triphenyl)phosphanium;phosphane;bromide
CID 174988859
butyl-(4,4-dimethylpentyl)-diphenylphosphanium
CID 58520425

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl(triphenyl)phosphanium bromide?
The IUPAC name of 3,3-dimethylbutyl(triphenyl)phosphanium bromide (CID 71363385) is 3,3-dimethylbutyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 3,3-dimethylbutyl(triphenyl)phosphanium bromide?
The canonical SMILES for 3,3-dimethylbutyl(triphenyl)phosphanium bromide is CC(C)(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3,3-dimethylbutyl(triphenyl)phosphanium bromide?
The InChIKey is RUVWUZMXNOEIFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28P.BrH/c1-24(2,3)19-20-25(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23;/h4-18H,19-20H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3,3-dimethylbutyl(triphenyl)phosphanium bromide?
3,3-dimethylbutyl(triphenyl)phosphanium bromide has a molecular weight of 427.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 71363385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).