10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium

C39H45NO2P+ — CID 70685381

IUPAC10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium
SMILESCc1ccccc1[P+](CCCCCCCCCCN1C(=O)c2ccccc2C1=O)(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C39H45NO2P/c1-30-20-10-15-25-35(30)43(36-26-16-11-21-31(36)2,37-27-17-12-22-32(37)3)29-19-9-7-5-4-6-8-18-28-40-38(41)33-23-13-14-24-34(33)39(40)42/h10-17,20-27H,4-9,18-19,28-29H2,1-3H3/q+1
InChIKeyUCCVWENPRAHPAJ-UHFFFAOYSA-N
MW590.77 g/mol
LogP8.32
Rot. Bonds14

About 10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium

10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium (PubChem CID 70685381) has the molecular formula C39H45NO2P+ and a molecular weight of 590.77 g/mol. Its IUPAC name is 10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium.

Molecular Properties

Compound Name10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium
PubChem CID70685381
Molecular FormulaC39H45NO2P+
Molecular Weight590.77 g/mol
Exact Mass590.32
IUPAC Name10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium
SMILESCc1ccccc1[P+](CCCCCCCCCCN1C(=O)c2ccccc2C1=O)(c1ccccc1C)c1ccccc1C
InChIInChI=1S/C39H45NO2P/c1-30-20-10-15-25-35(30)43(36-26-16-11-21-31(36)2,37-27-17-12-22-32(37)3)29-19-9-7-5-4-6-8-18-28-40-38(41)33-23-13-14-24-34(33)39(40)42/h10-17,20-27H,4-9,18-19,28-29H2,1-3H3/q+1
InChIKeyUCCVWENPRAHPAJ-UHFFFAOYSA-N
XLogP8.32
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 58.32
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-tris(2-methylphenyl)phosphanium?
The IUPAC name of 10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium (CID 70685381) is 10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium.
What is the SMILES notation for 10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium?
The canonical SMILES for 10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium is Cc1ccccc1[P+](CCCCCCCCCCN1C(=O)c2ccccc2C1=O)(c1ccccc1C)c1ccccc1C.
What is the InChIKey of 10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium?
The InChIKey is UCCVWENPRAHPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45NO2P/c1-30-20-10-15-25-35(30)43(36-26-16-11-21-31(36)2,37-27-17-12-22-32(37)3)29-19-9-7-5-4-6-8-18-28-40-38(41)33-23-13-14-24-34(33)39(40)42/h10-17,20-27H,4-9,18-19,28-29H2,1-3H3/q+1.
What are the key properties of 10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium?
10-(1,3-dioxoisoindol-2-yl)decyl-tris(2-methylphenyl)phosphanium has a molecular weight of 590.77 g/mol, XLogP of 8.32, 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-tris(2-methylphenyl)phosphanium is sourced from PubChem (CID 70685381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).