isoindole-1,3-dione;tetrabutylphosphanium

C24H41NO2P+ — CID 68837365

IUPACisoindole-1,3-dione;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C16H36P.C8H5NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-7-5-3-1-2-4-6(5)8(11)9-7/h5-16H2,1-4H3;1-4H,(H,9,10,11)/q+1;
InChIKeyLKWREPCOICZYPW-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.77
Rot. Bonds12

About isoindole-1,3-dione;tetrabutylphosphanium

isoindole-1,3-dione;tetrabutylphosphanium (PubChem CID 68837365) has the molecular formula C24H41NO2P+ and a molecular weight of 406.57 g/mol. Its IUPAC name is isoindole-1,3-dione;tetrabutylphosphanium.

Molecular Properties

Compound Nameisoindole-1,3-dione;tetrabutylphosphanium
PubChem CID68837365
Molecular FormulaC24H41NO2P+
Molecular Weight406.57 g/mol
Exact Mass406.29
IUPAC Nameisoindole-1,3-dione;tetrabutylphosphanium
SMILESCCCC[P+](CCCC)(CCCC)CCCC.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C16H36P.C8H5NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-7-5-3-1-2-4-6(5)8(11)9-7/h5-16H2,1-4H3;1-4H,(H,9,10,11)/q+1;
InChIKeyLKWREPCOICZYPW-UHFFFAOYSA-N
XLogP6.77
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.77
H-Bond Donors ≤ 51
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 isoindole-1,3-dione;tetrabutylphosphanium?
The IUPAC name of isoindole-1,3-dione;tetrabutylphosphanium (CID 68837365) is isoindole-1,3-dione;tetrabutylphosphanium.
What is the SMILES notation for isoindole-1,3-dione;tetrabutylphosphanium?
The canonical SMILES for isoindole-1,3-dione;tetrabutylphosphanium is CCCC[P+](CCCC)(CCCC)CCCC.O=C1NC(=O)c2ccccc21.
What is the InChIKey of isoindole-1,3-dione;tetrabutylphosphanium?
The InChIKey is LKWREPCOICZYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36P.C8H5NO2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;10-7-5-3-1-2-4-6(5)8(11)9-7/h5-16H2,1-4H3;1-4H,(H,9,10,11)/q+1;.
What are the key properties of isoindole-1,3-dione;tetrabutylphosphanium?
isoindole-1,3-dione;tetrabutylphosphanium has a molecular weight of 406.57 g/mol, XLogP of 6.77, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoindole-1,3-dione;tetrabutylphosphanium is sourced from PubChem (CID 68837365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).