2-carboxyethyl(triphenyl)phosphanium bromide

C21H20BrO2P — CID 2733850

IUPAC2-carboxyethyl(triphenyl)phosphanium bromide
SMILESO=C(O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
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
LogP0.46
Rot. Bonds6

About 2-carboxyethyl(triphenyl)phosphanium bromide

2-carboxyethyl(triphenyl)phosphanium bromide (PubChem CID 2733850) has the molecular formula C21H20BrO2P and a molecular weight of 415.27 g/mol. Its IUPAC name is 2-carboxyethyl(triphenyl)phosphanium bromide.

Molecular Properties

Compound Name2-carboxyethyl(triphenyl)phosphanium bromide
PubChem CID2733850
Molecular FormulaC21H20BrO2P
Molecular Weight415.27 g/mol
Exact Mass414.04
IUPAC Name2-carboxyethyl(triphenyl)phosphanium bromide
SMILESO=C(O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
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
XLogP0.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
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-carboxyethyl(triphenyl)phosphanium bromide?
The IUPAC name of 2-carboxyethyl(triphenyl)phosphanium bromide (CID 2733850) is 2-carboxyethyl(triphenyl)phosphanium bromide.
What is the SMILES notation for 2-carboxyethyl(triphenyl)phosphanium bromide?
The canonical SMILES for 2-carboxyethyl(triphenyl)phosphanium bromide is O=C(O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 2-carboxyethyl(triphenyl)phosphanium bromide?
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 2-carboxyethyl(triphenyl)phosphanium bromide?
2-carboxyethyl(triphenyl)phosphanium bromide has a molecular weight of 415.27 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl(triphenyl)phosphanium bromide is sourced from PubChem (CID 2733850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).