(4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide

C16H32Br2ClP — CID 71402851

IUPAC(4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide
SMILESCCCC[P+](CC=C(Cl)CBr)(CCCC)CCCC.[Br-]
InChIInChI=1S/C16H32BrClP.BrH/c1-4-7-11-19(12-8-5-2,13-9-6-3)14-10-16(18)15-17;/h10H,4-9,11-15H2,1-3H3;1H/q+1;/p-1
InChIKeyQKRBUIKYAVGHQA-UHFFFAOYSA-M
MW450.67 g/mol
LogP3.93
Rot. Bonds12

About (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide

(4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide (PubChem CID 71402851) has the molecular formula C16H32Br2ClP and a molecular weight of 450.67 g/mol. Its IUPAC name is (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide.

Molecular Properties

Compound Name(4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide
PubChem CID71402851
Molecular FormulaC16H32Br2ClP
Molecular Weight450.67 g/mol
Exact Mass448.03
IUPAC Name(4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide
SMILESCCCC[P+](CC=C(Cl)CBr)(CCCC)CCCC.[Br-]
InChIInChI=1S/C16H32BrClP.BrH/c1-4-7-11-19(12-8-5-2,13-9-6-3)14-10-16(18)15-17;/h10H,4-9,11-15H2,1-3H3;1H/q+1;/p-1
InChIKeyQKRBUIKYAVGHQA-UHFFFAOYSA-M
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.67
LogP ≤ 53.93
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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Related Compounds

tributyl(3-methylbut-2-enyl)phosphanium bromide
CID 25023490
tributyl-[(E)-3-hydroxy-3-methoxyprop-2-enyl]phosphanium
CID 162403304
tributyl-[(2E,4E)-6-tributylphosphaniumylhexa-2,4-dienyl]phosphanium dibromide
CID 87718023
but-2-enyl(tributyl)phosphanium
CID 76527519
1,4-dibromo-2-chlorobut-2-ene
CID 71358114
tetrabutylphosphanium;tin(4+)
CID 160650774
tributyl(pentadecyl)phosphanium bromide
CID 86639781
stibane;tetrabutylphosphanium;hexahydrofluoride
CID 172998203
tetrabutylphosphanium;fluoride;dihydrofluoride
CID 11823303
tributyl(9-tributylphosphaniumylnonyl)phosphanium
CID 59839708
dibromo(dichloro)cobalt(2-);tributyl(8-tributylphosphaniumyloctyl)phosphanium
CID 160733606
(2R)-2-chlorohexanoic acid
CID 12732681

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide?
The IUPAC name of (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide (CID 71402851) is (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide.
What is the SMILES notation for (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide?
The canonical SMILES for (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide is CCCC[P+](CC=C(Cl)CBr)(CCCC)CCCC.[Br-].
What is the InChIKey of (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide?
The InChIKey is QKRBUIKYAVGHQA-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H32BrClP.BrH/c1-4-7-11-19(12-8-5-2,13-9-6-3)14-10-16(18)15-17;/h10H,4-9,11-15H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide?
(4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide has a molecular weight of 450.67 g/mol, XLogP of 3.93, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorobut-2-enyl)-tributylphosphanium bromide is sourced from PubChem (CID 71402851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).