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

C21H33AsBrNO2 — CID 88707316

IUPACtributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide
SMILESCCCC[As+](CCCC)(CCCC)CN1C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C21H33AsNO2.BrH/c1-4-7-14-22(15-8-5-2,16-9-6-3)17-23-20(24)18-12-10-11-13-19(18)21(23)25;/h10-13H,4-9,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyNUZBOIVVBOJBBS-UHFFFAOYSA-M
MW486.33 g/mol
LogP2.67
Rot. Bonds11

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

tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide (PubChem CID 88707316) has the molecular formula C21H33AsBrNO2 and a molecular weight of 486.33 g/mol. Its IUPAC name is tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide.

Molecular Properties

Compound Nametributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide
PubChem CID88707316
Molecular FormulaC21H33AsBrNO2
Molecular Weight486.33 g/mol
Exact Mass485.09
IUPAC Nametributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide
SMILESCCCC[As+](CCCC)(CCCC)CN1C(=O)c2ccccc2C1=O.[Br-]
InChIInChI=1S/C21H33AsNO2.BrH/c1-4-7-14-22(15-8-5-2,16-9-6-3)17-23-20(24)18-12-10-11-13-19(18)21(23)25;/h10-13H,4-9,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyNUZBOIVVBOJBBS-UHFFFAOYSA-M
XLogP2.67
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide?
The IUPAC name of tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide (CID 88707316) is tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide.
What is the SMILES notation for tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide?
The canonical SMILES for tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide is CCCC[As+](CCCC)(CCCC)CN1C(=O)c2ccccc2C1=O.[Br-].
What is the InChIKey of tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide?
The InChIKey is NUZBOIVVBOJBBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H33AsNO2.BrH/c1-4-7-14-22(15-8-5-2,16-9-6-3)17-23-20(24)18-12-10-11-13-19(18)21(23)25;/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]arsanium bromide?
tributyl-[(1,3-dioxoisoindol-2-yl)methyl]arsanium bromide has a molecular weight of 486.33 g/mol, XLogP of 2.67, 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]arsanium bromide is sourced from PubChem (CID 88707316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).