3-triphenylphosphaniumylpropanoate;hydrobromide

C21H20BrO2P — CID 131665697

IUPAC3-triphenylphosphaniumylpropanoate;hydrobromide
SMILESBr.O=C([O-])CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H
InChIKeyBVKRDNIULHRLCO-UHFFFAOYSA-N
MW415.27 g/mol
LogP2.70
Rot. Bonds6

About 3-triphenylphosphaniumylpropanoate;hydrobromide

3-triphenylphosphaniumylpropanoate;hydrobromide (PubChem CID 131665697) has the molecular formula C21H20BrO2P and a molecular weight of 415.27 g/mol. Its IUPAC name is 3-triphenylphosphaniumylpropanoate;hydrobromide.

Molecular Properties

Compound Name3-triphenylphosphaniumylpropanoate;hydrobromide
PubChem CID131665697
Molecular FormulaC21H20BrO2P
Molecular Weight415.27 g/mol
Exact Mass414.04
IUPAC Name3-triphenylphosphaniumylpropanoate;hydrobromide
SMILESBr.O=C([O-])CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H
InChIKeyBVKRDNIULHRLCO-UHFFFAOYSA-N
XLogP2.70
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(oxygen(2-));3-triphenylphosphaniumylpropanoate;uranium;dinitrate
CID 139068755
(3-amino-3-oxopropyl)-triphenylphosphanium acetate
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2-carboxyethyl(triphenyl)phosphanium;hydrochloride
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2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
bis(2-(dimethylamino)ethyl-triphenylphosphanium) diacetate
CID 173362420
3-methyl-5-triphenylphosphaniumylpentanoate
CID 172859612
N-(2-triphenylphosphaniumylethyl)carbamate
CID 87554015
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
CID 134958855
triphenyl(3-triphenylphosphaniumylpropyl)phosphanium;hydrobromide
CID 22210440
acetic acid;ethyl(triphenyl)phosphanium;phosphane;acetate
CID 173397747
butanoate;tetraphenylphosphanium
CID 146567473

Frequently Asked Questions

What is the IUPAC name of 3-triphenylphosphaniumylpropanoate;hydrobromide?
The IUPAC name of 3-triphenylphosphaniumylpropanoate;hydrobromide (CID 131665697) is 3-triphenylphosphaniumylpropanoate;hydrobromide.
What is the SMILES notation for 3-triphenylphosphaniumylpropanoate;hydrobromide?
The canonical SMILES for 3-triphenylphosphaniumylpropanoate;hydrobromide is Br.O=C([O-])CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-triphenylphosphaniumylpropanoate;hydrobromide?
The InChIKey is BVKRDNIULHRLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H.
What are the key properties of 3-triphenylphosphaniumylpropanoate;hydrobromide?
3-triphenylphosphaniumylpropanoate;hydrobromide has a molecular weight of 415.27 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-triphenylphosphaniumylpropanoate;hydrobromide is sourced from PubChem (CID 131665697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).