2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide

C28H30Br2NOP — CID 90672323

IUPAC2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide
SMILESBr.O.[Br-].c1ccc([P+](CCN2Cc3ccccc3C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H27NP.2BrH.H2O/c1-4-14-26(15-5-1)30(27-16-6-2-7-17-27,28-18-8-3-9-19-28)21-20-29-22-24-12-10-11-13-25(24)23-29;;;/h1-19H,20-23H2;2*1H;1H2/q+1;;;/p-1
InChIKeyORSMREQPXSKDTD-UHFFFAOYSA-M
MW587.34 g/mol
LogP1.75
Rot. Bonds6

About 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide

2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide (PubChem CID 90672323) has the molecular formula C28H30Br2NOP and a molecular weight of 587.34 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide
PubChem CID90672323
Molecular FormulaC28H30Br2NOP
Molecular Weight587.34 g/mol
Exact Mass585.04
IUPAC Name2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide
SMILESBr.O.[Br-].c1ccc([P+](CCN2Cc3ccccc3C2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H27NP.2BrH.H2O/c1-4-14-26(15-5-1)30(27-16-6-2-7-17-27,28-18-8-3-9-19-28)21-20-29-22-24-12-10-11-13-25(24)23-29;;;/h1-19H,20-23H2;2*1H;1H2/q+1;;;/p-1
InChIKeyORSMREQPXSKDTD-UHFFFAOYSA-M
XLogP1.75
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.34
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide (CID 90672323) is 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide is Br.O.[Br-].c1ccc([P+](CCN2Cc3ccccc3C2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide?
The InChIKey is ORSMREQPXSKDTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H27NP.2BrH.H2O/c1-4-14-26(15-5-1)30(27-16-6-2-7-17-27,28-18-8-3-9-19-28)21-20-29-22-24-12-10-11-13-25(24)23-29;;;/h1-19H,20-23H2;2*1H;1H2/q+1;;;/p-1.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide?
2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide has a molecular weight of 587.34 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)ethyl-triphenylphosphanium;bromide;hydrate;hydrobromide is sourced from PubChem (CID 90672323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).