11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium

C29H38N2O2P+ — CID 163608502

IUPAC11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium
SMILESC=Cn1cc([P+](CCCCCCCCCCCC(=O)O)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H37N2O2P/c1-2-31-25-28(24-30-31)34(26-18-12-10-13-19-26,27-20-14-11-15-21-27)23-17-9-7-5-3-4-6-8-16-22-29(32)33/h2,10-15,18-21,24-25H,1,3-9,16-17,22-23H2/p+1
InChIKeyBFLWXZRGZREYQI-UHFFFAOYSA-O
MW477.61 g/mol
LogP6.26
Rot. Bonds16

About 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium

11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium (PubChem CID 163608502) has the molecular formula C29H38N2O2P+ and a molecular weight of 477.61 g/mol. Its IUPAC name is 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium.

Molecular Properties

Compound Name11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium
PubChem CID163608502
Molecular FormulaC29H38N2O2P+
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium
SMILESC=Cn1cc([P+](CCCCCCCCCCCC(=O)O)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C29H37N2O2P/c1-2-31-25-28(24-30-31)34(26-18-12-10-13-19-26,27-20-14-11-15-21-27)23-17-9-7-5-3-4-6-8-16-22-29(32)33/h2,10-15,18-21,24-25H,1,3-9,16-17,22-23H2/p+1
InChIKeyBFLWXZRGZREYQI-UHFFFAOYSA-O
XLogP6.26
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

9-carboxynonyl(triphenyl)phosphanium iodide
CID 126698035
bromomethane;6-carboxyhexyl(triphenyl)phosphanium
CID 177012688
7-carboxyheptyl-dimethyl-phenylphosphanium bromide
CID 135362418
2-carboxyethyl(triphenyl)phosphanium;hydrochloride
CID 87824769
4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid
CID 106936422
[6-(ethylamino)-6-oxohexyl]-triphenylphosphanium
CID 118603839
[(12Z)-13-methyl-11,14-dioxohexadeca-12,15-dienyl]-triphenylphosphanium
CID 129118262
12-methyltridec-12-enyl(triphenyl)phosphanium
CID 172616044
(15-methoxy-15-oxopentadecyl)-triphenylphosphanium
CID 10508386
triphenyl(7-triphenylphosphaniumylheptyl)phosphanium dibromide
CID 19082496
triphenyl(undec-10-enyl)phosphanium
CID 3716115
2-carboxyethyl(triphenyl)phosphanium;molecular bromine;bromide
CID 102601236

Frequently Asked Questions

What is the IUPAC name of 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium?
The IUPAC name of 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium (CID 163608502) is 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium.
What is the SMILES notation for 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium?
The canonical SMILES for 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium is C=Cn1cc([P+](CCCCCCCCCCCC(=O)O)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium?
The InChIKey is BFLWXZRGZREYQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H37N2O2P/c1-2-31-25-28(24-30-31)34(26-18-12-10-13-19-26,27-20-14-11-15-21-27)23-17-9-7-5-3-4-6-8-16-22-29(32)33/h2,10-15,18-21,24-25H,1,3-9,16-17,22-23H2/p+1.
What are the key properties of 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium?
11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium has a molecular weight of 477.61 g/mol, XLogP of 6.26, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-carboxyundecyl-(1-ethenylpyrazol-4-yl)-diphenylphosphanium is sourced from PubChem (CID 163608502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).