(5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium

C26H30O2P+ — CID 86733262

IUPAC(5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium
SMILESCC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C26H29O2P/c1-21(22(2)20-26(27)28)18-19-29(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22H,18-20H2,1-2H3/p+1
InChIKeyYBNVQXRFCJEPHC-UHFFFAOYSA-O
MW405.50 g/mol
LogP5.12
Rot. Bonds9

About (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium

(5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium (PubChem CID 86733262) has the molecular formula C26H30O2P+ and a molecular weight of 405.50 g/mol. Its IUPAC name is (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium.

Molecular Properties

Compound Name(5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium
PubChem CID86733262
Molecular FormulaC26H30O2P+
Molecular Weight405.50 g/mol
Exact Mass405.20
IUPAC Name(5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium
SMILESCC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)CC(=O)O
InChIInChI=1S/C26H29O2P/c1-21(22(2)20-26(27)28)18-19-29(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22H,18-20H2,1-2H3/p+1
InChIKeyYBNVQXRFCJEPHC-UHFFFAOYSA-O
XLogP5.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 55.12
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

3-methyl-5-triphenylphosphaniumylpentanoate
CID 172859612
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
palladium;triphenyl(2-triphenylphosphaniumylethyl)phosphanium
CID 87290696
triphenyl(2-triphenylphosphaniumylethyl)phosphanium dibromide
CID 2785215
tris(carboxymethyl(triphenyl)phosphanium);ruthenium
CID 154640778
(2-carboxy-2-deuterioethyl)-triphenylphosphanium
CID 139243686
[(2R)-1-carboxypropan-2-yl]-triphenylphosphanium
CID 139198951
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
CID 134958855
9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
(2-oxo-3-triphenylphosphaniumylpropyl)-triphenylphosphanium;dihydrobromide
CID 126957206

Frequently Asked Questions

What is the IUPAC name of (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium?
The IUPAC name of (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium (CID 86733262) is (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium.
What is the SMILES notation for (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium?
The canonical SMILES for (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium is CC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)CC(=O)O.
What is the InChIKey of (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium?
The InChIKey is YBNVQXRFCJEPHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H29O2P/c1-21(22(2)20-26(27)28)18-19-29(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,21-22H,18-20H2,1-2H3/p+1.
What are the key properties of (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium?
(5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium has a molecular weight of 405.50 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carboxy-3,4-dimethylpentyl)-triphenylphosphanium is sourced from PubChem (CID 86733262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).