2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide

C40H35Br2N2O4P — CID 157482532

IUPAC2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide
SMILESO=C1c2ccccc2C(=O)N1CCCBr.O=C1c2ccccc2C(=O)N1CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C29H25NO2P.C11H10BrNO2.BrH/c31-28-26-19-10-11-20-27(26)29(32)30(28)21-12-22-33(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15;/h1-11,13-20H,12,21-22H2;1-2,4-5H,3,6-7H2;1H/q+1;;/p-1
InChIKeyCNKDODBLFRNSHG-UHFFFAOYSA-M
MW798.51 g/mol
LogP3.74
Rot. Bonds10

About 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide

2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide (PubChem CID 157482532) has the molecular formula C40H35Br2N2O4P and a molecular weight of 798.51 g/mol. Its IUPAC name is 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide.

Molecular Properties

Compound Name2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide
PubChem CID157482532
Molecular FormulaC40H35Br2N2O4P
Molecular Weight798.51 g/mol
Exact Mass796.07
IUPAC Name2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide
SMILESO=C1c2ccccc2C(=O)N1CCCBr.O=C1c2ccccc2C(=O)N1CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C29H25NO2P.C11H10BrNO2.BrH/c31-28-26-19-10-11-20-27(26)29(32)30(28)21-12-22-33(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15;/h1-11,13-20H,12,21-22H2;1-2,4-5H,3,6-7H2;1H/q+1;;/p-1
InChIKeyCNKDODBLFRNSHG-UHFFFAOYSA-M
XLogP3.74
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide with MolForge

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Related Compounds

10-(1,3-dioxoisoindol-2-yl)decyl-triphenylphosphanium;methanesulfonate
CID 89429070
2-(7-bromoheptyl)isoindole-1,3-dione;2-(8-bromooctyl)isoindole-1,3-dione
CID 19698937
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782
8-bromooctyl(triphenyl)phosphanium
CID 11991463
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-(8-bromooctyl)isoindole-1,3-dione;isoindole-1,3-dione
CID 67624782
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
2-[(4R)-4-bromohexyl]isoindole-1,3-dione
CID 129405384
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
[4-(1,3-dioxoisoindol-2-yl)-1-hydroxybutyl]phosphonic acid
CID 118915645
2-(8-bromooctyl)isoindole-1,3-dione;2-(8-piperidin-1-yloctyl)isoindole-1,3-dione
CID 19933508
3-(1,3-dioxoisoindol-2-yl)propan-1-olate
CID 140721734

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide?
The IUPAC name of 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide (CID 157482532) is 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide.
What is the SMILES notation for 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide?
The canonical SMILES for 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide is O=C1c2ccccc2C(=O)N1CCCBr.O=C1c2ccccc2C(=O)N1CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide?
The InChIKey is CNKDODBLFRNSHG-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H25NO2P.C11H10BrNO2.BrH/c31-28-26-19-10-11-20-27(26)29(32)30(28)21-12-22-33(23-13-4-1-5-14-23,24-15-6-2-7-16-24)25-17-8-3-9-18-25;12-6-3-7-13-10(14)8-4-1-2-5-9(8)11(13)15;/h1-11,13-20H,12,21-22H2;1-2,4-5H,3,6-7H2;1H/q+1;;/p-1.
What are the key properties of 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide?
2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide has a molecular weight of 798.51 g/mol, XLogP of 3.74, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)isoindole-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propyl-triphenylphosphanium;bromide is sourced from PubChem (CID 157482532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).