(3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide

C29H29IO3P+ — CID 126959943

IUPAC(3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide
SMILESCOC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)c1ccccc1.I
InChIInChI=1S/C29H27O3P.HI/c1-32-29(28(30)31,24-14-6-2-7-15-24)22-23-33(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27;/h2-21H,22-23H2,1H3;1H/p+1
InChIKeyTXUUJQUXUSNMCH-UHFFFAOYSA-O
MW583.43 g/mol
LogP5.62
Rot. Bonds9

About (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide

(3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide (PubChem CID 126959943) has the molecular formula C29H29IO3P+ and a molecular weight of 583.43 g/mol. Its IUPAC name is (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name(3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide
PubChem CID126959943
Molecular FormulaC29H29IO3P+
Molecular Weight583.43 g/mol
Exact Mass583.09
IUPAC Name(3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide
SMILESCOC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)c1ccccc1.I
InChIInChI=1S/C29H27O3P.HI/c1-32-29(28(30)31,24-14-6-2-7-15-24)22-23-33(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27;/h2-21H,22-23H2,1H3;1H/p+1
InChIKeyTXUUJQUXUSNMCH-UHFFFAOYSA-O
XLogP5.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.43
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide?
The IUPAC name of (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide (CID 126959943) is (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide.
What is the SMILES notation for (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide?
The canonical SMILES for (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide is COC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)O)c1ccccc1.I.
What is the InChIKey of (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide?
The InChIKey is TXUUJQUXUSNMCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H27O3P.HI/c1-32-29(28(30)31,24-14-6-2-7-15-24)22-23-33(25-16-8-3-9-17-25,26-18-10-4-11-19-26)27-20-12-5-13-21-27;/h2-21H,22-23H2,1H3;1H/p+1.
What are the key properties of (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide?
(3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide has a molecular weight of 583.43 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-3-methoxy-3-phenylpropyl)-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126959943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).