(1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide

C24H26BrO3P — CID 22356948

IUPAC(1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide
SMILESCCOCCC(C(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H25O3P.BrH/c1-2-27-19-18-23(24(25)26)28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17,23H,2,18-19H2,1H3;1H
InChIKeyVTVFWEIQBZYBRK-UHFFFAOYSA-N
MW473.35 g/mol
LogP0.86
Rot. Bonds9

About (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide

(1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide (PubChem CID 22356948) has the molecular formula C24H26BrO3P and a molecular weight of 473.35 g/mol. Its IUPAC name is (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide.

Molecular Properties

Compound Name(1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide
PubChem CID22356948
Molecular FormulaC24H26BrO3P
Molecular Weight473.35 g/mol
Exact Mass472.08
IUPAC Name(1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide
SMILESCCOCCC(C(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H25O3P.BrH/c1-2-27-19-18-23(24(25)26)28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17,23H,2,18-19H2,1H3;1H
InChIKeyVTVFWEIQBZYBRK-UHFFFAOYSA-N
XLogP0.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 50.86
H-Bond Donors ≤ 51
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

2-triphenylphosphaniumylpentanethioate
CID 12561676
2-[(2-chlorophenyl)methyl]-4-ethoxybutanoic acid
CID 60794360
5-ethoxy-2-(2-ethoxyethyl)pentanoic acid
CID 121219340
3-ethoxy-1-phenylpropane-1-sulfonic acid
CID 88640689
(4-ethoxy-4-oxobutan-2-yl)-triphenylphosphanium
CID 23228193
5-ethoxy-2-methyl-1-phenylpentan-1-one
CID 104845070
5-ethoxy-2-(2-fluorophenyl)pentanoic acid
CID 79439803
(1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium
CID 175780869
[(2R)-4-ethoxybutan-2-yl]benzene
CID 67208388
2-(2-ethoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 63246185
(2S)-4-ethoxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 129369915
2-(4-chlorophenyl)-4-ethoxybutanoic acid
CID 79440541

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide?
The IUPAC name of (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide (CID 22356948) is (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide.
What is the SMILES notation for (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide?
The canonical SMILES for (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide is CCOCCC(C(=O)O)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide?
The InChIKey is VTVFWEIQBZYBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O3P.BrH/c1-2-27-19-18-23(24(25)26)28(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17,23H,2,18-19H2,1H3;1H.
What are the key properties of (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide?
(1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide has a molecular weight of 473.35 g/mol, XLogP of 0.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-3-ethoxypropyl)-triphenylphosphanium bromide is sourced from PubChem (CID 22356948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).