(5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide

C31H29IN2O2P+ — CID 126959441

IUPAC(5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide
SMILESI.c1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CCOCC3)o2)cc1
InChIInChI=1S/C31H28N2O2P.HI/c1-5-13-25(14-6-1)29-32-30(31(35-29)33-21-23-34-24-22-33)36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28;/h1-20H,21-24H2;1H/q+1;
InChIKeyCVLHDJUXNZAKHV-UHFFFAOYSA-N
MW619.46 g/mol
LogP5.42
Rot. Bonds6

About (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide

(5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide (PubChem CID 126959441) has the molecular formula C31H29IN2O2P+ and a molecular weight of 619.46 g/mol. Its IUPAC name is (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide.

Molecular Properties

Compound Name(5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide
PubChem CID126959441
Molecular FormulaC31H29IN2O2P+
Molecular Weight619.46 g/mol
Exact Mass619.10
IUPAC Name(5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide
SMILESI.c1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CCOCC3)o2)cc1
InChIInChI=1S/C31H28N2O2P.HI/c1-5-13-25(14-6-1)29-32-30(31(35-29)33-21-23-34-24-22-33)36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28;/h1-20H,21-24H2;1H/q+1;
InChIKeyCVLHDJUXNZAKHV-UHFFFAOYSA-N
XLogP5.42
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
The IUPAC name of (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide (CID 126959441) is (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide.
What is the SMILES notation for (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
The canonical SMILES for (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide is I.c1ccc(-c2nc([P+](c3ccccc3)(c3ccccc3)c3ccccc3)c(N3CCOCC3)o2)cc1.
What is the InChIKey of (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
The InChIKey is CVLHDJUXNZAKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O2P.HI/c1-5-13-25(14-6-1)29-32-30(31(35-29)33-21-23-34-24-22-33)36(26-15-7-2-8-16-26,27-17-9-3-10-18-27)28-19-11-4-12-20-28;/h1-20H,21-24H2;1H/q+1;.
What are the key properties of (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide?
(5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide has a molecular weight of 619.46 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-morpholin-4-yl-2-phenyl-1,3-oxazol-4-yl)-triphenylphosphanium;hydroiodide is sourced from PubChem (CID 126959441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).