10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium

C36H39NO2P+ — CID 70681177

IUPAC10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO2P/c38-35-33-26-16-17-27-34(33)36(39)37(35)28-18-5-3-1-2-4-6-19-29-40(30-20-10-7-11-21-30,31-22-12-8-13-23-31)32-24-14-9-15-25-32/h7-17,20-27H,1-6,18-19,28-29H2/q+1
InChIKeyZMFAZPJSCHPKAR-UHFFFAOYSA-N
MW548.69 g/mol
LogP7.40
Rot. Bonds14

About 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium

10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium (PubChem CID 70681177) has the molecular formula C36H39NO2P+ and a molecular weight of 548.69 g/mol. Its IUPAC name is 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium.

Molecular Properties

Compound Name10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium
PubChem CID70681177
Molecular FormulaC36H39NO2P+
Molecular Weight548.69 g/mol
Exact Mass548.27
IUPAC Name10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C36H39NO2P/c38-35-33-26-16-17-27-34(33)36(39)37(35)28-18-5-3-1-2-4-6-19-29-40(30-20-10-7-11-21-30,31-22-12-8-13-23-31)32-24-14-9-15-25-32/h7-17,20-27H,1-6,18-19,28-29H2/q+1
InChIKeyZMFAZPJSCHPKAR-UHFFFAOYSA-N
XLogP7.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 57.40
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 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium?
The IUPAC name of 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium (CID 70681177) is 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium.
What is the SMILES notation for 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium?
The canonical SMILES for 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium is O=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium?
The InChIKey is ZMFAZPJSCHPKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO2P/c38-35-33-26-16-17-27-34(33)36(39)37(35)28-18-5-3-1-2-4-6-19-29-40(30-20-10-7-11-21-30,31-22-12-8-13-23-31)32-24-14-9-15-25-32/h7-17,20-27H,1-6,18-19,28-29H2/q+1.
What are the key properties of 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium?
10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium has a molecular weight of 548.69 g/mol, XLogP of 7.40, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium is sourced from PubChem (CID 70681177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).