4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide

C30H27BrNO2P — CID 19914622

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide
SMILESO=C1c2ccccc2C(=O)N1CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H27NO2P.BrH/c32-29-27-20-10-11-21-28(27)30(33)31(29)22-12-13-23-34(24-14-4-1-5-15-24,25-16-6-2-7-17-25)26-18-8-3-9-19-26;/h1-11,14-21H,12-13,22-23H2;1H/q+1;/p-1
InChIKeyYKNPTFHDEQEFAS-UHFFFAOYSA-M
MW544.43 g/mol
LogP2.06
Rot. Bonds8

About 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide

4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide (PubChem CID 19914622) has the molecular formula C30H27BrNO2P and a molecular weight of 544.43 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide
PubChem CID19914622
Molecular FormulaC30H27BrNO2P
Molecular Weight544.43 g/mol
Exact Mass543.10
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide
SMILESO=C1c2ccccc2C(=O)N1CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H27NO2P.BrH/c32-29-27-20-10-11-21-28(27)30(33)31(29)22-12-13-23-34(24-14-4-1-5-15-24,25-16-6-2-7-17-25)26-18-8-3-9-19-26;/h1-11,14-21H,12-13,22-23H2;1H/q+1;/p-1
InChIKeyYKNPTFHDEQEFAS-UHFFFAOYSA-M
XLogP2.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide (CID 19914622) is 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide is O=C1c2ccccc2C(=O)N1CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide?
The InChIKey is YKNPTFHDEQEFAS-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H27NO2P.BrH/c32-29-27-20-10-11-21-28(27)30(33)31(29)22-12-13-23-34(24-14-4-1-5-15-24,25-16-6-2-7-17-25)26-18-8-3-9-19-26;/h1-11,14-21H,12-13,22-23H2;1H/q+1;/p-1.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide?
4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide has a molecular weight of 544.43 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl-triphenylphosphanium bromide is sourced from PubChem (CID 19914622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).