2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide

C28H23BrNO2P — CID 18321849

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide
SMILESO=C1c2ccccc2C(=O)N1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H23NO2P.BrH/c30-27-25-18-10-11-19-26(25)28(31)29(27)20-21-32(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;/h1-19H,20-21H2;1H/q+1;/p-1
InChIKeyVJTOJTIIIVWWBJ-UHFFFAOYSA-M
MW516.38 g/mol
LogP1.28
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide

2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide (PubChem CID 18321849) has the molecular formula C28H23BrNO2P and a molecular weight of 516.38 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide
PubChem CID18321849
Molecular FormulaC28H23BrNO2P
Molecular Weight516.38 g/mol
Exact Mass515.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide
SMILESO=C1c2ccccc2C(=O)N1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H23NO2P.BrH/c30-27-25-18-10-11-19-26(25)28(31)29(27)20-21-32(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;/h1-19H,20-21H2;1H/q+1;/p-1
InChIKeyVJTOJTIIIVWWBJ-UHFFFAOYSA-M
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.38
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide (CID 18321849) is 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide is O=C1c2ccccc2C(=O)N1CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide?
The InChIKey is VJTOJTIIIVWWBJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23NO2P.BrH/c30-27-25-18-10-11-19-26(25)28(31)29(27)20-21-32(22-12-4-1-5-13-22,23-14-6-2-7-15-23)24-16-8-3-9-17-24;/h1-19H,20-21H2;1H/q+1;/p-1.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide?
2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide has a molecular weight of 516.38 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl-triphenylphosphanium bromide is sourced from PubChem (CID 18321849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).