2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium

C22H22O2P+ — CID 134958855

IUPAC2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
SMILESCc1ccc([P+](CCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21O2P/c1-18-12-14-21(15-13-18)25(17-16-22(23)24,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/p+1
InChIKeyKKWQFTPTPYNBRT-UHFFFAOYSA-O
MW349.39 g/mol
LogP3.76
Rot. Bonds6

About 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium

2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium (PubChem CID 134958855) has the molecular formula C22H22O2P+ and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium.

Molecular Properties

Compound Name2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
PubChem CID134958855
Molecular FormulaC22H22O2P+
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
SMILESCc1ccc([P+](CCC(=O)O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H21O2P/c1-18-12-14-21(15-13-18)25(17-16-22(23)24,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/p+1
InChIKeyKKWQFTPTPYNBRT-UHFFFAOYSA-O
XLogP3.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
3-triphenylphosphaniumylpropanoate;hydrobromide
CID 131665697
2-[2-(2-carboxyethoxy)ethoxy]ethyl-triphenylphosphanium
CID 135362746
(3-amino-3-oxopropyl)-triphenylphosphanium acetate
CID 139243684
pentanedioic acid;toluene
CID 159822689
(2-carboxy-2-deuterioethyl)-triphenylphosphanium
CID 139243686
(5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium
CID 86733262
(4-methylphenyl)-[[4-[4-[[(4-methylphenyl)-diphenylphosphaniumyl]methyl]benzoyl]phenyl]methyl]-diphenylphosphanium dibromide
CID 45104023

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium?
The IUPAC name of 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium (CID 134958855) is 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium.
What is the SMILES notation for 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium?
The canonical SMILES for 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium is Cc1ccc([P+](CCC(=O)O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium?
The InChIKey is KKWQFTPTPYNBRT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21O2P/c1-18-12-14-21(15-13-18)25(17-16-22(23)24,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3/p+1.
What are the key properties of 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium?
2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium has a molecular weight of 349.39 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium is sourced from PubChem (CID 134958855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).