tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium

C39H45NO2P+ — CID 70687513

IUPACtribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H45NO2P/c41-38-36-26-16-17-27-37(36)39(42)40(38)28-18-5-3-1-2-4-6-19-29-43(30-33-20-10-7-11-21-33,31-34-22-12-8-13-23-34)32-35-24-14-9-15-25-35/h7-17,20-27H,1-6,18-19,28-32H2/q+1
InChIKeyKDWIZKUDFUTFKP-UHFFFAOYSA-N
MW590.77 g/mol
LogP10.02
Rot. Bonds17

About tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium

tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium (PubChem CID 70687513) has the molecular formula C39H45NO2P+ and a molecular weight of 590.77 g/mol. Its IUPAC name is tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium.

Molecular Properties

Compound Nametribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium
PubChem CID70687513
Molecular FormulaC39H45NO2P+
Molecular Weight590.77 g/mol
Exact Mass590.32
IUPAC Nametribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium
SMILESO=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H45NO2P/c41-38-36-26-16-17-27-37(36)39(42)40(38)28-18-5-3-1-2-4-6-19-29-43(30-33-20-10-7-11-21-33,31-34-22-12-8-13-23-34)32-35-24-14-9-15-25-35/h7-17,20-27H,1-6,18-19,28-32H2/q+1
InChIKeyKDWIZKUDFUTFKP-UHFFFAOYSA-N
XLogP10.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 510.02
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 tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium?
The IUPAC name of tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium (CID 70687513) is tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium.
What is the SMILES notation for tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium?
The canonical SMILES for tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium is O=C1c2ccccc2C(=O)N1CCCCCCCCCC[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium?
The InChIKey is KDWIZKUDFUTFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO2P/c41-38-36-26-16-17-27-37(36)39(42)40(38)28-18-5-3-1-2-4-6-19-29-43(30-33-20-10-7-11-21-33,31-34-22-12-8-13-23-34)32-35-24-14-9-15-25-35/h7-17,20-27H,1-6,18-19,28-32H2/q+1.
What are the key properties of tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium?
tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium has a molecular weight of 590.77 g/mol, XLogP of 10.02, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tribenzyl-[10-(1,3-dioxoisoindol-2-yl)decyl]phosphanium is sourced from PubChem (CID 70687513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).