(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide

C28H34BrO2P — CID 20534497

IUPAC(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
SMILESCCOC(=O)CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H34O2P.BrH/c1-2-30-28(29)23-15-4-3-5-16-24-31(25-17-9-6-10-18-25,26-19-11-7-12-20-26)27-21-13-8-14-22-27;/h6-14,17-22H,2-5,15-16,23-24H2,1H3;1H/q+1;/p-1
InChIKeyCUSJUQFVLKXLBQ-UHFFFAOYSA-M
MW513.46 g/mol
LogP2.89
Rot. Bonds12

About (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide

(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide (PubChem CID 20534497) has the molecular formula C28H34BrO2P and a molecular weight of 513.46 g/mol. Its IUPAC name is (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
PubChem CID20534497
Molecular FormulaC28H34BrO2P
Molecular Weight513.46 g/mol
Exact Mass512.15
IUPAC Name(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
SMILESCCOC(=O)CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C28H34O2P.BrH/c1-2-30-28(29)23-15-4-3-5-16-24-31(25-17-9-6-10-18-25,26-19-11-7-12-20-26)27-21-13-8-14-22-27;/h6-14,17-22H,2-5,15-16,23-24H2,1H3;1H/q+1;/p-1
InChIKeyCUSJUQFVLKXLBQ-UHFFFAOYSA-M
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 52.89
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'}

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Related Compounds

(6-ethoxy-6-oxohexyl)-triphenylphosphanium
CID 10345272
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
(6-butan-2-yloxy-6-oxohexyl)-triphenylphosphanium bromide
CID 133061652
(5-methoxy-5-oxopentyl)-triphenylphosphanium
CID 3630851
(4-methoxy-4-oxobutyl)-triphenylphosphanium
CID 11015715
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
[5-[[(2S)-1-ethoxy-5-[[(2R)-6-ethoxy-3,6-dioxo-1-sulfanylhexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]-triphenylphosphanium bromide
CID 158578540
diethyl icosanedioate
CID 5058538
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839

Frequently Asked Questions

What is the IUPAC name of (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide?
The IUPAC name of (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide (CID 20534497) is (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide.
What is the SMILES notation for (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide?
The canonical SMILES for (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide is CCOC(=O)CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide?
The InChIKey is CUSJUQFVLKXLBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34O2P.BrH/c1-2-30-28(29)23-15-4-3-5-16-24-31(25-17-9-6-10-18-25,26-19-11-7-12-20-26)27-21-13-8-14-22-27;/h6-14,17-22H,2-5,15-16,23-24H2,1H3;1H/q+1;/p-1.
What are the key properties of (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide?
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide has a molecular weight of 513.46 g/mol, XLogP of 2.89, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide is sourced from PubChem (CID 20534497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).