tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide

C21H33BrNO2P — CID 22165400

IUPACtributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide
SMILESCCCC[P+](CCCC)(CCCC)CN1C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C21H33NO2P.BrH/c1-4-7-14-25(15-8-5-2,16-9-6-3)17-22-20(23)18-12-10-11-13-19(18)21(22)24;/h10-13H,4-9,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyINOROLXSEQNPCJ-UHFFFAOYSA-M
MW442.38 g/mol
LogP2.66
Rot. Bonds11

About tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide

tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide (PubChem CID 22165400) has the molecular formula C21H33BrNO2P and a molecular weight of 442.38 g/mol. Its IUPAC name is tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide.

Molecular Properties

Compound Nametributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide
PubChem CID22165400
Molecular FormulaC21H33BrNO2P
Molecular Weight442.38 g/mol
Exact Mass441.14
IUPAC Nametributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide
SMILESCCCC[P+](CCCC)(CCCC)CN1C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C21H33NO2P.BrH/c1-4-7-14-25(15-8-5-2,16-9-6-3)17-22-20(23)18-12-10-11-13-19(18)21(22)24;/h10-13H,4-9,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyINOROLXSEQNPCJ-UHFFFAOYSA-M
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-(2-aminohexyl)isoindole-1,3-dione;hydrochloride
CID 122584996
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372
isoindole-1,3-dione;tetrabutylphosphanium
CID 68837365
tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide
CID 88707316
2-[(2S)-2-hydroxyoctyl]isoindole-1,3-dione
CID 102589808
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[[decyl-[(1,3-dioxoisoindol-2-yl)methyl]amino]methyl]isoindole-1,3-dione
CID 154096403
2-(1-aminohexan-2-yl)isoindole-1,3-dione
CID 80703930
hydron;2-propylisoindole-1,3-dione
CID 174827386
2-[2-(dioctylamino)ethyl]isoindole-1,3-dione
CID 170273237
2-(1,3-dioxoisoindol-2-yl)-N-(1-phenylpentyl)acetamide
CID 3678187

Frequently Asked Questions

What is the IUPAC name of tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide?
The IUPAC name of tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide (CID 22165400) is tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide.
What is the SMILES notation for tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide?
The canonical SMILES for tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide is CCCC[P+](CCCC)(CCCC)CN1C(=O)c2ccccc2C1=O.[Br-].
What is the InChIKey of tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide?
The InChIKey is INOROLXSEQNPCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H33NO2P.BrH/c1-4-7-14-25(15-8-5-2,16-9-6-3)17-22-20(23)18-12-10-11-13-19(18)21(22)24;/h10-13H,4-9,14-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide?
tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide has a molecular weight of 442.38 g/mol, XLogP of 2.66, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(1,3-dioxoisoindol-2-yl)methyl]phosphanium bromide is sourced from PubChem (CID 22165400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).