6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium

C32H31NO2P+ — CID 57347787

IUPAC6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium
SMILESO=C1c2ccccc2C(=O)N1CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NO2P/c34-31-29-22-12-13-23-30(29)32(35)33(31)24-14-1-2-15-25-36(26-16-6-3-7-17-26,27-18-8-4-9-19-27)28-20-10-5-11-21-28/h3-13,16-23H,1-2,14-15,24-25H2/q+1
InChIKeyTYYYWVZFUWYBBA-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.84
Rot. Bonds10

About 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium

6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium (PubChem CID 57347787) has the molecular formula C32H31NO2P+ and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium.

Molecular Properties

Compound Name6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium
PubChem CID57347787
Molecular FormulaC32H31NO2P+
Molecular Weight492.58 g/mol
Exact Mass492.21
IUPAC Name6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium
SMILESO=C1c2ccccc2C(=O)N1CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H31NO2P/c34-31-29-22-12-13-23-30(29)32(35)33(31)24-14-1-2-15-25-36(26-16-6-3-7-17-26,27-18-8-4-9-19-27)28-20-10-5-11-21-28/h3-13,16-23H,1-2,14-15,24-25H2/q+1
InChIKeyTYYYWVZFUWYBBA-UHFFFAOYSA-N
XLogP5.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.84
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 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium?
The IUPAC name of 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium (CID 57347787) is 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium.
What is the SMILES notation for 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium?
The canonical SMILES for 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium is O=C1c2ccccc2C(=O)N1CCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium?
The InChIKey is TYYYWVZFUWYBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO2P/c34-31-29-22-12-13-23-30(29)32(35)33(31)24-14-1-2-15-25-36(26-16-6-3-7-17-26,27-18-8-4-9-19-27)28-20-10-5-11-21-28/h3-13,16-23H,1-2,14-15,24-25H2/q+1.
What are the key properties of 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium?
6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium has a molecular weight of 492.58 g/mol, XLogP of 5.84, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxoisoindol-2-yl)hexyl-triphenylphosphanium is sourced from PubChem (CID 57347787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).